Coulomb interactions in charged fluids.

PubMed

Vernizzi, Graziano; Guerrero-García, Guillermo Iván; de la Cruz, Monica Olvera

2011-07-01

The use of Ewald summation schemes for calculating long-range Coulomb interactions, originally applied to ionic crystalline solids, is a very common practice in molecular simulations of charged fluids at present. Such a choice imposes an artificial periodicity which is generally absent in the liquid state. In this paper we propose a simple analytical O(N(2)) method which is based on Gauss's law for computing exactly the Coulomb interaction between charged particles in a simulation box, when it is averaged over all possible orientations of a surrounding infinite lattice. This method mitigates the periodicity typical of crystalline systems and it is suitable for numerical studies of ionic liquids, charged molecular fluids, and colloidal systems with Monte Carlo and molecular dynamics simulations.

ms 2: A molecular simulation tool for thermodynamic properties, release 3.0

NASA Astrophysics Data System (ADS)

Rutkai, Gábor; Köster, Andreas; Guevara-Carrion, Gabriela; Janzen, Tatjana; Schappals, Michael; Glass, Colin W.; Bernreuther, Martin; Wafai, Amer; Stephan, Simon; Kohns, Maximilian; Reiser, Steffen; Deublein, Stephan; Horsch, Martin; Hasse, Hans; Vrabec, Jadran

2017-12-01

A new version release (3.0) of the molecular simulation tool ms 2 (Deublein et al., 2011; Glass et al. 2014) is presented. Version 3.0 of ms 2 features two additional ensembles, i.e. microcanonical (NVE) and isobaric-isoenthalpic (NpH), various Helmholtz energy derivatives in the NVE ensemble, thermodynamic integration as a method for calculating the chemical potential, the osmotic pressure for calculating the activity of solvents, the six Maxwell-Stefan diffusion coefficients of quaternary mixtures, statistics for sampling hydrogen bonds, smooth-particle mesh Ewald summation as well as the ability to carry out molecular dynamics runs for an arbitrary number of state points in a single program execution.

Micromagnetic simulations with periodic boundary conditions: Hard-soft nanocomposites

DOE PAGES

Wysocki, Aleksander L.; Antropov, Vladimir P.

2016-12-01

Here, we developed a micromagnetic method for modeling magnetic systems with periodic boundary conditions along an arbitrary number of dimensions. The main feature is an adaptation of the Ewald summation technique for evaluation of long-range dipolar interactions. The method was applied to investigate the hysteresis process in hard-soft magnetic nanocomposites with various geometries. The dependence of the results on different micromagnetic parameters was studied. We found that for layered structures with an out-of-plane hard phase easy axis the hysteretic properties are very sensitive to the strength of the interlayer exchange coupling, as long as the spontaneous magnetization for the hardmore » phase is significantly smaller than for the soft phase. The origin of this behavior was discussed. Additionally, we investigated the soft phase size optimizing the energy product of hard-soft nanocomposites.« less

Grid-based lattice summation of electrostatic potentials by assembled rank-structured tensor approximation

NASA Astrophysics Data System (ADS)

Khoromskaia, Venera; Khoromskij, Boris N.

2014-12-01

Our recent method for low-rank tensor representation of sums of the arbitrarily positioned electrostatic potentials discretized on a 3D Cartesian grid reduces the 3D tensor summation to operations involving only 1D vectors however retaining the linear complexity scaling in the number of potentials. Here, we introduce and study a novel tensor approach for fast and accurate assembled summation of a large number of lattice-allocated potentials represented on 3D N × N × N grid with the computational requirements only weakly dependent on the number of summed potentials. It is based on the assembled low-rank canonical tensor representations of the collected potentials using pointwise sums of shifted canonical vectors representing the single generating function, say the Newton kernel. For a sum of electrostatic potentials over L × L × L lattice embedded in a box the required storage scales linearly in the 1D grid-size, O(N) , while the numerical cost is estimated by O(NL) . For periodic boundary conditions, the storage demand remains proportional to the 1D grid-size of a unit cell, n = N / L, while the numerical cost reduces to O(N) , that outperforms the FFT-based Ewald-type summation algorithms of complexity O(N3 log N) . The complexity in the grid parameter N can be reduced even to the logarithmic scale O(log N) by using data-sparse representation of canonical N-vectors via the quantics tensor approximation. For justification, we prove an upper bound on the quantics ranks for the canonical vectors in the overall lattice sum. The presented approach is beneficial in applications which require further functional calculus with the lattice potential, say, scalar product with a function, integration or differentiation, which can be performed easily in tensor arithmetics on large 3D grids with 1D cost. Numerical tests illustrate the performance of the tensor summation method and confirm the estimated bounds on the tensor ranks.

Performance evaluation of the zero-multipole summation method in modern molecular dynamics software.

PubMed

Sakuraba, Shun; Fukuda, Ikuo

2018-05-04

The zero-multiple summation method (ZMM) is a cutoff-based method for calculating electrostatic interactions in molecular dynamics simulations, utilizing an electrostatic neutralization principle as a physical basis. Since the accuracies of the ZMM have been revealed to be sufficient in previous studies, it is highly desirable to clarify its practical performance. In this paper, the performance of the ZMM is compared with that of the smooth particle mesh Ewald method (SPME), where the both methods are implemented in molecular dynamics software package GROMACS. Extensive performance comparisons against a highly optimized, parameter-tuned SPME implementation are performed for various-sized water systems and two protein-water systems. We analyze in detail the dependence of the performance on the potential parameters and the number of CPU cores. Even though the ZMM uses a larger cutoff distance than the SPME does, the performance of the ZMM is comparable to or better than that of the SPME. This is because the ZMM does not require a time-consuming electrostatic convolution and because the ZMM gains short neighbor-list distances due to the smooth damping feature of the pairwise potential function near the cutoff length. We found, in particular, that the ZMM with quadrupole or octupole cancellation and no damping factor is an excellent candidate for the fast calculation of electrostatic interactions. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Application of two dimensional periodic molecular dynamics to interfaces.

NASA Astrophysics Data System (ADS)

Gay, David H.; Slater, Ben; Catlow, C. Richard A.

1997-08-01

We have applied two-dimensional molecular dynamics to the surface of a crystalline aspartame and the interface between the crystal face and a solvent (water). This has allowed us to look at the dynamic processes at the surface. Understanding the surface structure and properties are important to controlling the crystal morphology. The thermodynamic ensemble was constant Number, surface Area and Temperature (NAT). The calculations have been carried out using a 2D Ewald summation and 2D periodic boundary conditions for the short range potentials. The equations of motion integration has been carried out using the standard velocity Verlet algorithm.

Nonadiabatic ab initio molecular dynamics with PME-ONIOM scheme of photoisomerization reaction between 1,3-cyclohexadiene and 1,3,5-cis-hexatriene in solution phase

NASA Astrophysics Data System (ADS)

Ohta, Ayumi; Kobayashi, Osamu; Danielache, Sebastian O.; Nanbu, Shinkoh

2017-03-01

The ultra-fast photoisomerization reactions between 1,3-cyclohexadiene (CHD) and 1,3,5-cis-hexatriene (HT) in both hexane and ethanol solvents were revealed by nonadiabatic ab initio molecular dynamics (AI-MD) with a particle-mesh Ewald summation method and our Own N-layered Integrated molecular Orbital and molecular Mechanics model (PME-ONIOM) scheme. Zhu-Nakamura version trajectory surface hopping method (ZN-TSH) was employed to treat the ultra-fast nonadiabatic decaying process. The results for hexane and ethanol simulations reasonably agree with experimental data. The high nonpolar-nonpolar affinity between CHD and the solvent was observed in hexane solvent, which definitely affected the excited state lifetimes, the product branching ratio of CHD:HT, and solute (CHD) dynamics. In ethanol solvent, however, the CHD solute was isomerized in the solvent cage caused by the first solvation shell. The photochemical dynamics in ethanol solvent results in the similar property to the process appeared in vacuo (isolated CHD dynamics).

Ewald sums for Yukawa potentials in quasi-two-dimensional systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mazars, Martial

2007-02-07

In this article, the author derive Ewald sums for Yukawa potential for three-dimensional systems with two-dimensional periodicity. This sums are derived from the Ewald sums for Yukawa potentials with three-dimensional periodicity [G. Salin and J.-M. Caillol, J. Chem. Phys.113, 10459 (2000)] by using the method proposed by Parry for the Coulomb interactions [D. E. Parry, Surf. Sci.49, 433 (1975); 54, 195 (1976)].

Rapid sampling of stochastic displacements in Brownian dynamics simulations with stresslet constraints.

PubMed

Fiore, Andrew M; Swan, James W

2018-01-28

Brownian Dynamics simulations are an important tool for modeling the dynamics of soft matter. However, accurate and rapid computations of the hydrodynamic interactions between suspended, microscopic components in a soft material are a significant computational challenge. Here, we present a new method for Brownian dynamics simulations of suspended colloidal scale particles such as colloids, polymers, surfactants, and proteins subject to a particular and important class of hydrodynamic constraints. The total computational cost of the algorithm is practically linear with the number of particles modeled and can be further optimized when the characteristic mass fractal dimension of the suspended particles is known. Specifically, we consider the so-called "stresslet" constraint for which suspended particles resist local deformation. This acts to produce a symmetric force dipole in the fluid and imparts rigidity to the particles. The presented method is an extension of the recently reported positively split formulation for Ewald summation of the Rotne-Prager-Yamakawa mobility tensor to higher order terms in the hydrodynamic scattering series accounting for force dipoles [A. M. Fiore et al., J. Chem. Phys. 146(12), 124116 (2017)]. The hydrodynamic mobility tensor, which is proportional to the covariance of particle Brownian displacements, is constructed as an Ewald sum in a novel way which guarantees that the real-space and wave-space contributions to the sum are independently symmetric and positive-definite for all possible particle configurations. This property of the Ewald sum is leveraged to rapidly sample the Brownian displacements from a superposition of statistically independent processes with the wave-space and real-space contributions as respective covariances. The cost of computing the Brownian displacements in this way is comparable to the cost of computing the deterministic displacements. The addition of a stresslet constraint to the over-damped particle equations of motion leads to a stochastic differential algebraic equation (SDAE) of index 1, which is integrated forward in time using a mid-point integration scheme that implicitly produces stochastic displacements consistent with the fluctuation-dissipation theorem for the constrained system. Calculations for hard sphere dispersions are illustrated and used to explore the performance of the algorithm. An open source, high-performance implementation on graphics processing units capable of dynamic simulations of millions of particles and integrated with the software package HOOMD-blue is used for benchmarking and made freely available in the supplementary material.

Multilevel summation method for electrostatic force evaluation.

PubMed

Hardy, David J; Wu, Zhe; Phillips, James C; Stone, John E; Skeel, Robert D; Schulten, Klaus

2015-02-10

The multilevel summation method (MSM) offers an efficient algorithm utilizing convolution for evaluating long-range forces arising in molecular dynamics simulations. Shifting the balance of computation and communication, MSM provides key advantages over the ubiquitous particle–mesh Ewald (PME) method, offering better scaling on parallel computers and permitting more modeling flexibility, with support for periodic systems as does PME but also for semiperiodic and nonperiodic systems. The version of MSM available in the simulation program NAMD is described, and its performance and accuracy are compared with the PME method. The accuracy feasible for MSM in practical applications reproduces PME results for water property calculations of density, diffusion constant, dielectric constant, surface tension, radial distribution function, and distance-dependent Kirkwood factor, even though the numerical accuracy of PME is higher than that of MSM. Excellent agreement between MSM and PME is found also for interface potentials of air–water and membrane–water interfaces, where long-range Coulombic interactions are crucial. Applications demonstrate also the suitability of MSM for systems with semiperiodic and nonperiodic boundaries. For this purpose, simulations have been performed with periodic boundaries along directions parallel to a membrane surface but not along the surface normal, yielding membrane pore formation induced by an imbalance of charge across the membrane. Using a similar semiperiodic boundary condition, ion conduction through a graphene nanopore driven by an ion gradient has been simulated. Furthermore, proteins have been simulated inside a single spherical water droplet. Finally, parallel scalability results show the ability of MSM to outperform PME when scaling a system of modest size (less than 100 K atoms) to over a thousand processors, demonstrating the suitability of MSM for large-scale parallel simulation.

Lennard-Jones Lattice Summation in Bilayer Simulations Has Critical Effects on Surface Tension and Lipid Properties.

PubMed

Wennberg, Christian L; Murtola, Teemu; Hess, Berk; Lindahl, Erik

2013-08-13

The accuracy of electrostatic interactions in molecular dynamics advanced tremendously with the introduction of particle-mesh Ewald (PME) summation almost 20 years ago. Lattice summation electrostatics is now the de facto standard for most types of biomolecular simulations, and in particular, for lipid bilayers, it has been a critical improvement due to the large charges typically present in zwitterionic lipid headgroups. In contrast, Lennard-Jones interactions have continued to be handled with increasingly longer cutoffs, partly because few alternatives have been available despite significant difficulties in tuning cutoffs and parameters to reproduce lipid properties. Here, we present a new Lennard-Jones PME implementation applied to lipid bilayers. We confirm that long-range contributions are well approximated by dispersion corrections in simple systems such as pentadecane (which makes parameters transferable), but for inhomogeneous and anisotropic systems such as lipid bilayers there are large effects on surface tension, resulting in up to 5.5% deviations in area per lipid and order parameters-far larger than many differences for which reparameterization has been attempted. We further propose an approximation for combination rules in reciprocal space that significantly reduces the computational cost of Lennard-Jones PME and makes accurate treatment of all nonbonded interactions competitive with simulations employing long cutoffs. These results could potentially have broad impact on important applications such as membrane proteins and free energy calculations.

A Graphics Processing Unit Implementation of Coulomb Interaction in Molecular Dynamics.

PubMed

Jha, Prateek K; Sknepnek, Rastko; Guerrero-García, Guillermo Iván; Olvera de la Cruz, Monica

2010-10-12

We report a GPU implementation in HOOMD Blue of long-range electrostatic interactions based on the orientation-averaged Ewald sum scheme, introduced by Yakub and Ronchi (J. Chem. Phys. 2003, 119, 11556). The performance of the method is compared to an optimized CPU version of the traditional Ewald sum available in LAMMPS, in the molecular dynamics of electrolytes. Our GPU implementation is significantly faster than the CPU implementation of the Ewald method for small to a sizable number of particles (∼10(5)). Thermodynamic and structural properties of monovalent and divalent hydrated salts in the bulk are calculated for a wide range of ionic concentrations. An excellent agreement between the two methods was found at the level of electrostatic energy, heat capacity, radial distribution functions, and integrated charge of the electrolytes.

General point dipole theory for periodic metasurfaces: magnetoelectric scattering lattices coupled to planar photonic structures.

PubMed

Chen, Yuntian; Zhang, Yan; Femius Koenderink, A

2017-09-04

We study semi-analytically the light emission and absorption properties of arbitrary stratified photonic structures with embedded two-dimensional magnetoelectric point scattering lattices, as used in recent plasmon-enhanced LEDs and solar cells. By employing dyadic Green's function for the layered structure in combination with the Ewald lattice summation to deal with the particle lattice, we develop an efficient method to study the coupling between planar 2D scattering lattices of plasmonic, or metamaterial point particles, coupled to layered structures. Using the 'array scanning method' we deal with localized sources. Firstly, we apply our method to light emission enhancement of dipole emitters in slab waveguides, mediated by plasmonic lattices. We benchmark the array scanning method against a reciprocity-based approach to find that the calculated radiative rate enhancement in k-space below the light cone shows excellent agreement. Secondly, we apply our method to study absorption-enhancement in thin-film solar cells mediated by periodic Ag nanoparticle arrays. Lastly, we study the emission distribution in k-space of a coupled waveguide-lattice system. In particular, we explore the dark mode excitation on the plasmonic lattice using the so-called array scanning method. Our method could be useful for simulating a broad range of complex nanophotonic structures, i.e., metasurfaces, plasmon-enhanced light emitting systems and photovoltaics.

Rapid sampling of stochastic displacements in Brownian dynamics simulations with stresslet constraints

NASA Astrophysics Data System (ADS)

Fiore, Andrew M.; Swan, James W.

2018-01-01

Brownian Dynamics simulations are an important tool for modeling the dynamics of soft matter. However, accurate and rapid computations of the hydrodynamic interactions between suspended, microscopic components in a soft material are a significant computational challenge. Here, we present a new method for Brownian dynamics simulations of suspended colloidal scale particles such as colloids, polymers, surfactants, and proteins subject to a particular and important class of hydrodynamic constraints. The total computational cost of the algorithm is practically linear with the number of particles modeled and can be further optimized when the characteristic mass fractal dimension of the suspended particles is known. Specifically, we consider the so-called "stresslet" constraint for which suspended particles resist local deformation. This acts to produce a symmetric force dipole in the fluid and imparts rigidity to the particles. The presented method is an extension of the recently reported positively split formulation for Ewald summation of the Rotne-Prager-Yamakawa mobility tensor to higher order terms in the hydrodynamic scattering series accounting for force dipoles [A. M. Fiore et al., J. Chem. Phys. 146(12), 124116 (2017)]. The hydrodynamic mobility tensor, which is proportional to the covariance of particle Brownian displacements, is constructed as an Ewald sum in a novel way which guarantees that the real-space and wave-space contributions to the sum are independently symmetric and positive-definite for all possible particle configurations. This property of the Ewald sum is leveraged to rapidly sample the Brownian displacements from a superposition of statistically independent processes with the wave-space and real-space contributions as respective covariances. The cost of computing the Brownian displacements in this way is comparable to the cost of computing the deterministic displacements. The addition of a stresslet constraint to the over-damped particle equations of motion leads to a stochastic differential algebraic equation (SDAE) of index 1, which is integrated forward in time using a mid-point integration scheme that implicitly produces stochastic displacements consistent with the fluctuation-dissipation theorem for the constrained system. Calculations for hard sphere dispersions are illustrated and used to explore the performance of the algorithm. An open source, high-performance implementation on graphics processing units capable of dynamic simulations of millions of particles and integrated with the software package HOOMD-blue is used for benchmarking and made freely available in the supplementary material (ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-148-012805)

Molecular dynamics simulation of trp-repressor/operator complex: analysis of hydrogen bond patterns of protein DNA interaction

NASA Astrophysics Data System (ADS)

Suenaga, A.; Yatsu, C.; Komeiji, Y.; Uebayasi, M.; Meguro, T.; Yamato, I.

2000-08-01

Molecular dynamics simulation of Escherichia colitrp-repressor/operator complex was performed to elucidate protein-DNA interactions in solution for 800 ps on special-purpose computer MD-GRAPE. The Ewald summation method was employed to treat the electrostatic interaction without cutoff. DNA kept stable conformation in comparison with the result of the conventional cutoff method. Thus, the trajectories obtained were used to analyze the protein-DNA interaction and to understand the role of dynamics of water molecules forming sequence specific recognition interface. The dynamical cross-correlation map showed a significant positive correlation between the helix-turn-helix DNA-binding motifs and the major grooves of operator DNA. The extensive contact surface was stable during the simulation. Most of the contacts consisted of direct interactions between phosphates of DNA and the protein, but several water-mediated polar contacts were also observed. These water-mediated interactions, which were also seen in the crystal structure (Z. Otwinowski, et al., Nature, 335 (1998) 321) emerged spontaneously from the randomized initial configuration of the solvent. This result suggests the importance of the water-mediated interaction in specific recognition of DNA by the trp-repressor, consistent with X-ray structural information.

Molecular Dynamics Simulation of Mahkota Dewa (Phaleria Macrocarpa) Extract in Subcritical Water Extraction Process

NASA Astrophysics Data System (ADS)

Hashim, N. A.; Mudalip, S. K. Abdul; Harun, N.; Che Man, R.; Sulaiman, S. Z.; Arshad, Z. I. M.; Shaarani, S. M.

2018-05-01

Mahkota Dewa (Phaleria Macrocarpa), a good source of saponin, flavanoid, polyphenol, alkaloid, and mangiferin has an extensive range of medicinal effects. The intermolecular interactions between solute and solvents such as hydrogen bonding considered as an important factor that affect the extraction of bioactive compounds. In this work, molecular dynamics simulation was performed to elucidate the hydrogen bonding exists between Mahkota Dewa extracts and water during subcritical extraction process. A bioactive compound in the Mahkota Dewa extract, namely mangiferin was selected as a model compound. The simulation was performed at 373 K and 4.0 MPa using COMPASS force field and Ewald summation method available in Material Studio 7.0 simulation package. The radial distribution functions (RDF) between mangiferin and water signify the presence of hydrogen bonding in the extraction process. The simulation of the binary mixture of mangiferin:water shows that strong hydrogen bonding was formed. It is suggested that, the intermolecular interaction between OH2O••HMR4(OH1) has been identified to be responsible for the mangiferin extraction process.

Implementation of Magnetic Dipole Interaction in the Planewave-Basis Approach for Slab Systems

NASA Astrophysics Data System (ADS)

Oda, Tatsuki; Obata, Masao

2018-06-01

We implemented the magnetic dipole interaction (MDI) in a first-principles planewave-basis electronic structure calculation based on spin density functional theory. This implementation, employing the two-dimensional Ewald summation, enables us to obtain the total magnetic anisotropy energy of slab materials with contributions originating from both spin-orbit and magnetic dipole-dipole couplings on the same footing. The implementation was demonstrated using an iron square lattice. The result indicates that the magnetic anisotropy of the MDI is much less than that obtained from the atomic magnetic moment model due to the prolate quadrupole component of the spin magnetic moment density. We discuss the reduction in the anisotropy of the MDI in the case of modulation of the quadrupole component and the effect of magnetic field arising from the MDI on atomic scale.

Objective Molecular Dynamics with Self-consistent Charge Density Functional Tight-Binding (SCC-DFTB) Method

NASA Astrophysics Data System (ADS)

Dumitrica, Traian; Hourahine, Ben; Aradi, Balint; Frauenheim, Thomas

We discus the coupling of the objective boundary conditions into the SCC density functional-based tight binding code DFTB+. The implementation is enabled by a generalization to the helical case of the classical Ewald method, specifically by Ewald-like formulas that do not rely on a unit cell with translational symmetry. The robustness of the method in addressing complex hetero-nuclear nano- and bio-fibrous systems is demonstrated with illustrative simulations on a helical boron nitride nanotube, a screw dislocated zinc oxide nanowire, and an ideal double-strand DNA. Work supported by NSF CMMI 1332228.

Multipolar Ewald methods, 1: theory, accuracy, and performance.

PubMed

Giese, Timothy J; Panteva, Maria T; Chen, Haoyuan; York, Darrin M

2015-02-10

The Ewald, Particle Mesh Ewald (PME), and Fast Fourier–Poisson (FFP) methods are developed for systems composed of spherical multipole moment expansions. A unified set of equations is derived that takes advantage of a spherical tensor gradient operator formalism in both real space and reciprocal space to allow extension to arbitrary multipole order. The implementation of these methods into a novel linear-scaling modified “divide-and-conquer” (mDC) quantum mechanical force field is discussed. The evaluation times and relative force errors are compared between the three methods, as a function of multipole expansion order. Timings and errors are also compared within the context of the quantum mechanical force field, which encounters primary errors related to the quality of reproducing electrostatic forces for a given density matrix and secondary errors resulting from the propagation of the approximate electrostatics into the self-consistent field procedure, which yields a converged, variational, but nonetheless approximate density matrix. Condensed-phase simulations of an mDC water model are performed with the multipolar PME method and compared to an electrostatic cutoff method, which is shown to artificially increase the density of water and heat of vaporization relative to full electrostatic treatment.

A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system.

PubMed

Wang, Han; Nakamura, Haruki; Fukuda, Ikuo

2016-03-21

We performed extensive and strict tests for the reliability of the zero-multipole (summation) method (ZMM), which is a method for estimating the electrostatic interactions among charged particles in a classical physical system, by investigating a set of various physical quantities. This set covers a broad range of water properties, including the thermodynamic properties (pressure, excess chemical potential, constant volume/pressure heat capacity, isothermal compressibility, and thermal expansion coefficient), dielectric properties (dielectric constant and Kirkwood-G factor), dynamical properties (diffusion constant and viscosity), and the structural property (radial distribution function). We selected a bulk water system, the most important solvent, and applied the widely used TIP3P model to this test. In result, the ZMM works well for almost all cases, compared with the smooth particle mesh Ewald (SPME) method that was carefully optimized. In particular, at cut-off radius of 1.2 nm, the recommended choices of ZMM parameters for the TIP3P system are α ≤ 1 nm(-1) for the splitting parameter and l = 2 or l = 3 for the order of the multipole moment. We discussed the origin of the deviations of the ZMM and found that they are intimately related to the deviations of the equilibrated densities between the ZMM and SPME, while the magnitude of the density deviations is very small.

Monte Carlo simulation of biomolecular systems with BIOMCSIM

NASA Astrophysics Data System (ADS)

Kamberaj, H.; Helms, V.

2001-12-01

A new Monte Carlo simulation program, BIOMCSIM, is presented that has been developed in particular to simulate the behaviour of biomolecular systems, leading to insights and understanding of their functions. The computational complexity in Monte Carlo simulations of high density systems, with large molecules like proteins immersed in a solvent medium, or when simulating the dynamics of water molecules in a protein cavity, is enormous. The program presented in this paper seeks to provide these desirable features putting special emphasis on simulations in grand canonical ensembles. It uses different biasing techniques to increase the convergence of simulations, and periodic load balancing in its parallel version, to maximally utilize the available computer power. In periodic systems, the long-ranged electrostatic interactions can be treated by Ewald summation. The program is modularly organized, and implemented using an ANSI C dialect, so as to enhance its modifiability. Its performance is demonstrated in benchmark applications for the proteins BPTI and Cytochrome c Oxidase.

Dissipative particle dynamics: Effects of thermostating schemes on nano-colloid electrophoresis

NASA Astrophysics Data System (ADS)

Hassanzadeh Afrouzi, Hamid; Moshfegh, Abouzar; Farhadi, Mousa; Sedighi, Kurosh

2018-05-01

A novel fully explicit approach using dissipative particle dynamics (DPD) method is introduced in the present study to model the electrophoretic transport of nano-colloids in an electrolyte solution. Slater type charge smearing function included in 3D Ewald summation method is employed to treat electrostatic interaction. Performance of various thermostats are challenged to control the system temperature and study the dynamic response of colloidal electrophoretic mobility under practical ranges of external electric field (0 . 072 < E < 0 . 361 v/nm) covering linear to non-linear response regime, and ionic salt concentration (0.049 < SC < 0 . 69 [M]) covering weak to strong Debye screening of the colloid. System temperature and electrophoretic mobility both show a direct and inverse relationships respectively with electric field and colloidal repulsion; although they each respectively behave direct and inverse trends with salt concentration under various thermostats. Nosé-Hoover-Lowe-Andersen and Lowe-Andersen thermostats are found to function more effectively under high electric fields (E > 0 . 145[v/nm ]) while thermal equilibrium is maintained. Reasonable agreements are achieved by benchmarking the system radial distribution function with available EW3D modellings, as well as comparing reduced mobility against conventional Smoluchowski and Hückel theories, and numerical solution of Poisson-Boltzmann equation.

The local density of optical states of a metasurface

NASA Astrophysics Data System (ADS)

Lunnemann, Per; Koenderink, A. Femius

2016-02-01

While metamaterials are often desirable for near-field functions, such as perfect lensing, or cloaking, they are often quantified by their response to plane waves from the far field. Here, we present a theoretical analysis of the local density of states near lattices of discrete magnetic scatterers, i.e., the response to near field excitation by a point source. Based on a pointdipole theory using Ewald summation and an array scanning method, we can swiftly and semi-analytically evaluate the local density of states (LDOS) for magnetoelectric point sources in front of an infinite two-dimensional (2D) lattice composed of arbitrary magnetoelectric dipole scatterers. The method takes into account radiation damping as well as all retarded electrodynamic interactions in a self-consistent manner. We show that a lattice of magnetic scatterers evidences characteristic Drexhage oscillations. However, the oscillations are phase shifted relative to the electrically scattering lattice consistent with the difference expected for reflection off homogeneous magnetic respectively electric mirrors. Furthermore, we identify in which source-surface separation regimes the metasurface may be treated as a homogeneous interface, and in which homogenization fails. A strong frequency and in-plane position dependence of the LDOS close to the lattice reveals coupling to guided modes supported by the lattice.

Staggered Mesh Ewald: An extension of the Smooth Particle-Mesh Ewald method adding great versatility

PubMed Central

Cerutti, David S.; Duke, Robert E.; Darden, Thomas A.; Lybrand, Terry P.

2009-01-01

We draw on an old technique for improving the accuracy of mesh-based field calculations to extend the popular Smooth Particle Mesh Ewald (SPME) algorithm as the Staggered Mesh Ewald (StME) algorithm. StME improves the accuracy of computed forces by up to 1.2 orders of magnitude and also reduces the drift in system momentum inherent in the SPME method by averaging the results of two separate reciprocal space calculations. StME can use charge mesh spacings roughly 1.5× larger than SPME to obtain comparable levels of accuracy; the one mesh in an SPME calculation can therefore be replaced with two separate meshes, each less than one third of the original size. Coarsening the charge mesh can be balanced with reductions in the direct space cutoff to optimize performance: the efficiency of StME rivals or exceeds that of SPME calculations with similarly optimized parameters. StME may also offer advantages for parallel molecular dynamics simulations because it permits the use of coarser meshes without requiring higher orders of charge interpolation and also because the two reciprocal space calculations can be run independently if that is most suitable for the machine architecture. We are planning other improvements to the standard SPME algorithm, and anticipate that StME will work synergistically will all of them to dramatically improve the efficiency and parallel scaling of molecular simulations. PMID:20174456

Closing loop base pairs in RNA loop-loop complexes: structural behavior, interaction energy and solvation analysis through molecular dynamics simulations.

PubMed

Golebiowski, Jérôme; Antonczak, Serge; Fernandez-Carmona, Juan; Condom, Roger; Cabrol-Bass, Daniel

2004-12-01

Nanosecond molecular dynamics using the Ewald summation method have been performed to elucidate the structural and energetic role of the closing base pair in loop-loop RNA duplexes neutralized by Mg2+ counterions in aqueous phases. Mismatches GA, CU and Watson-Crick GC base pairs have been considered for closing the loop of an RNA in complementary interaction with HIV-1 TAR. The simulations reveal that the mismatch GA base, mediated by a water molecule, leads to a complex that presents the best compromise between flexibility and energetic contributions. The mismatch CU base pair, in spite of the presence of an inserted water molecule, is too short to achieve a tight interaction at the closing-loop junction and seems to force TAR to reorganize upon binding. An energetic analysis has allowed us to quantify the strength of the interactions of the closing and the loop-loop pairs throughout the simulations. Although the water-mediated GA closing base pair presents an interaction energy similar to that found on fully geometry-optimized structure, the water-mediated CU closing base pair energy interaction reaches less than half the optimal value.

Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions.

PubMed

Isele-Holder, Rolf E; Mitchell, Wayne; Ismail, Ahmed E

2012-11-07

For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation of these contributions, we have implemented a particle-particle particle-mesh Ewald solver for dispersion (r(-6)) interactions into the LAMMPS molecular dynamics package. We demonstrate that the solver's O(N log N) scaling behavior allows its application to large-scale simulations. We carefully determine a set of parameters for the solver that provides accurate results and efficient computation. We perform a series of simulations with Lennard-Jones particles, SPC/E water, and hexane to show that with our choice of parameters the dependence of physical results on the chosen cutoff radius is removed. Physical results and computation time of these simulations are compared to results obtained using either a plain cutoff or a traditional Ewald sum for dispersion.

Algorithms for GPU-based molecular dynamics simulations of complex fluids: Applications to water, mixtures, and liquid crystals.

PubMed

Kazachenko, Sergey; Giovinazzo, Mark; Hall, Kyle Wm; Cann, Natalie M

2015-09-15

A custom code for molecular dynamics simulations has been designed to run on CUDA-enabled NVIDIA graphics processing units (GPUs). The double-precision code simulates multicomponent fluids, with intramolecular and intermolecular forces, coarse-grained and atomistic models, holonomic constraints, Nosé-Hoover thermostats, and the generation of distribution functions. Algorithms to compute Lennard-Jones and Gay-Berne interactions, and the electrostatic force using Ewald summations, are discussed. A neighbor list is introduced to improve scaling with respect to system size. Three test systems are examined: SPC/E water; an n-hexane/2-propanol mixture; and a liquid crystal mesogen, 2-(4-butyloxyphenyl)-5-octyloxypyrimidine. Code performance is analyzed for each system. With one GPU, a 33-119 fold increase in performance is achieved compared with the serial code while the use of two GPUs leads to a 69-287 fold improvement and three GPUs yield a 101-377 fold speedup. © 2015 Wiley Periodicals, Inc.

The zero-multipole summation method for estimating electrostatic interactions in molecular dynamics: analysis of the accuracy and application to liquid systems.

PubMed

Fukuda, Ikuo; Kamiya, Narutoshi; Nakamura, Haruki

2014-05-21

In the preceding paper [I. Fukuda, J. Chem. Phys. 139, 174107 (2013)], the zero-multipole (ZM) summation method was proposed for efficiently evaluating the electrostatic Coulombic interactions of a classical point charge system. The summation takes a simple pairwise form, but prevents the electrically non-neutral multipole states that may artificially be generated by a simple cutoff truncation, which often causes large energetic noises and significant artifacts. The purpose of this paper is to judge the ability of the ZM method by investigating the accuracy, parameter dependencies, and stability in applications to liquid systems. To conduct this, first, the energy-functional error was divided into three terms and each term was analyzed by a theoretical error-bound estimation. This estimation gave us a clear basis of the discussions on the numerical investigations. It also gave a new viewpoint between the excess energy error and the damping effect by the damping parameter. Second, with the aid of these analyses, the ZM method was evaluated based on molecular dynamics (MD) simulations of two fundamental liquid systems, a molten sodium-chlorine ion system and a pure water molecule system. In the ion system, the energy accuracy, compared with the Ewald summation, was better for a larger value of multipole moment l currently induced until l ≲ 3 on average. This accuracy improvement with increasing l is due to the enhancement of the excess-energy accuracy. However, this improvement is wholly effective in the total accuracy if the theoretical moment l is smaller than or equal to a system intrinsic moment L. The simulation results thus indicate L ∼ 3 in this system, and we observed less accuracy in l = 4. We demonstrated the origins of parameter dependencies appearing in the crossing behavior and the oscillations of the energy error curves. With raising the moment l we observed, smaller values of the damping parameter provided more accurate results and smoother behaviors with respect to cutoff length were obtained. These features can be explained, on the basis of the theoretical error analyses, such that the excess energy accuracy is improved with increasing l and that the total accuracy improvement within l ⩽ L is facilitated by a small damping parameter. Although the accuracy was fundamentally similar to the ion system, the bulk water system exhibited distinguishable quantitative behaviors. A smaller damping parameter was effective in all the practical cutoff distance, and this fact can be interpreted by the reduction of the excess subset. A lower moment was advantageous in the energy accuracy, where l = 1 was slightly superior to l = 2 in this system. However, the method with l = 2 (viz., the zero-quadrupole sum) gave accurate results for the radial distribution function. We confirmed the stability in the numerical integration for MD simulations employing the ZM scheme. This result is supported by the sufficient smoothness of the energy function. Along with the smoothness, the pairwise feature and the allowance of the atom-based cutoff mode on the energy formula lead to the exact zero total-force, ensuring the total-momentum conservations for typical MD equations of motion.

The zero-multipole summation method for estimating electrostatic interactions in molecular dynamics: Analysis of the accuracy and application to liquid systems

NASA Astrophysics Data System (ADS)

Fukuda, Ikuo; Kamiya, Narutoshi; Nakamura, Haruki

2014-05-01

In the preceding paper [I. Fukuda, J. Chem. Phys. 139, 174107 (2013)], the zero-multipole (ZM) summation method was proposed for efficiently evaluating the electrostatic Coulombic interactions of a classical point charge system. The summation takes a simple pairwise form, but prevents the electrically non-neutral multipole states that may artificially be generated by a simple cutoff truncation, which often causes large energetic noises and significant artifacts. The purpose of this paper is to judge the ability of the ZM method by investigating the accuracy, parameter dependencies, and stability in applications to liquid systems. To conduct this, first, the energy-functional error was divided into three terms and each term was analyzed by a theoretical error-bound estimation. This estimation gave us a clear basis of the discussions on the numerical investigations. It also gave a new viewpoint between the excess energy error and the damping effect by the damping parameter. Second, with the aid of these analyses, the ZM method was evaluated based on molecular dynamics (MD) simulations of two fundamental liquid systems, a molten sodium-chlorine ion system and a pure water molecule system. In the ion system, the energy accuracy, compared with the Ewald summation, was better for a larger value of multipole moment l currently induced until l ≲ 3 on average. This accuracy improvement with increasing l is due to the enhancement of the excess-energy accuracy. However, this improvement is wholly effective in the total accuracy if the theoretical moment l is smaller than or equal to a system intrinsic moment L. The simulation results thus indicate L ˜ 3 in this system, and we observed less accuracy in l = 4. We demonstrated the origins of parameter dependencies appearing in the crossing behavior and the oscillations of the energy error curves. With raising the moment l we observed, smaller values of the damping parameter provided more accurate results and smoother behaviors with respect to cutoff length were obtained. These features can be explained, on the basis of the theoretical error analyses, such that the excess energy accuracy is improved with increasing l and that the total accuracy improvement within l ⩽ L is facilitated by a small damping parameter. Although the accuracy was fundamentally similar to the ion system, the bulk water system exhibited distinguishable quantitative behaviors. A smaller damping parameter was effective in all the practical cutoff distance, and this fact can be interpreted by the reduction of the excess subset. A lower moment was advantageous in the energy accuracy, where l = 1 was slightly superior to l = 2 in this system. However, the method with l = 2 (viz., the zero-quadrupole sum) gave accurate results for the radial distribution function. We confirmed the stability in the numerical integration for MD simulations employing the ZM scheme. This result is supported by the sufficient smoothness of the energy function. Along with the smoothness, the pairwise feature and the allowance of the atom-based cutoff mode on the energy formula lead to the exact zero total-force, ensuring the total-momentum conservations for typical MD equations of motion.

Nano-colloid electrophoretic transport: Fully explicit modelling via dissipative particle dynamics

NASA Astrophysics Data System (ADS)

Hassanzadeh Afrouzi, Hamid; Farhadi, Mousa; Sedighi, Kurosh; Moshfegh, Abouzar

2018-02-01

In present study, a novel fully explicit approach using dissipative particle dynamics (DPD) method is introduced for modelling electrophoretic transport of nano-colloids in an electrolyte solution. Slater type charge smearing function included in 3D Ewald summation method is employed to treat electrostatic interaction. Moreover, capability of different thermostats are challenged to control the system temperature and study the dynamic response of colloidal electrophoretic mobility under practical ranges of external electric field in nano scale application (0.072 < E < 0.361 v / nm) covering non-linear response regime, and ionic salt concentration (0.049 < SC < 0.69 [M]) covering weak to strong Debye screening of the colloid. The effect of different colloidal repulsions are then studied on temperature, reduced mobility and zeta potential which is computed based on charge distribution within the spherical colloidal EDL. System temperature and electrophoretic mobility both show a direct and inverse relationship respectively with electric field and colloidal repulsion. Mobility declining with colloidal repulsion reaches a plateau which is a relatively constant value at each electrolyte salinity for Aii > 600 in DPD units regardless of electric field intensity. Nosé-Hoover-Lowe-Andersen and Lowe-Andersen thermostats are found to function more effectively under high electric fields (E > 0.145 [ v / nm ]) while thermal equilibrium is maintained. Reasonable agreements are achieved by benchmarking the radial distribution function with available electrolyte structure modellings, as well as comparing reduced mobility against conventional Smoluchowski and Hückel theories, and numerical solution of Poisson-Boltzmann equation.

Rapid Convergence of Energy and Free Energy Profiles with Quantum Mechanical Size in Quantum Mechanical-Molecular Mechanical Simulations of Proton Transfer in DNA.

PubMed

Das, Susanta; Nam, Kwangho; Major, Dan Thomas

2018-03-13

In recent years, a number of quantum mechanical-molecular mechanical (QM/MM) enzyme studies have investigated the dependence of reaction energetics on the size of the QM region using energy and free energy calculations. In this study, we revisit the question of QM region size dependence in QM/MM simulations within the context of energy and free energy calculations using a proton transfer in a DNA base pair as a test case. In the simulations, the QM region was treated with a dispersion-corrected AM1/d-PhoT Hamiltonian, which was developed to accurately describe phosphoryl and proton transfer reactions, in conjunction with an electrostatic embedding scheme using the particle-mesh Ewald summation method. With this rigorous QM/MM potential, we performed rather extensive QM/MM sampling, and found that the free energy reaction profiles converge rapidly with respect to the QM region size within ca. ±1 kcal/mol. This finding suggests that the strategy of QM/MM simulations with reasonably sized and selected QM regions, which has been employed for over four decades, is a valid approach for modeling complex biomolecular systems. We point to possible causes for the sensitivity of the energy and free energy calculations to the size of the QM region, and potential implications.

Angular resolution and range of dipole-dipole correlations in water

NASA Astrophysics Data System (ADS)

Mathias, Gerald; Tavan, Paul

2004-03-01

We investigate the dipolar correlations in liquid water at angular resolution by molecular-dynamics simulations of a large periodic simulation system containing about 40 000 molecules. Because we are particularly interested in the long-range ordering, we use a simple three-point model for these molecules. The electrostatics is treated both by Ewald summation and by minimum image truncation combined with a reaction field approach. To gain insight into the angular dependence of the simulated dipolar ordering we introduce a suitable expansion of the molecular pair distribution function into a set of two-dimensional correlation functions. We show that these functions enable detailed insights into the shell structure of the dipolar ordering around a given water molecule. For these functions we derive analytical expressions in the particular case in which liquid water is conceived as a dielectric continuum. Comparisons of these continuum models with the correlation functions derived from the simulations yield the key result that liquid water behaves like a continuum dielectric beyond distances of about 15 Å from a given water molecule. We argue that this should be a generic property of water independent of our modeling. By comparison of the results of the two different electrostatics treatments with the continuum description we show that the boundary artifacts occurring in both methods are isotropically distributed and are locally small in the respective boundary regions.

Tensor numerical methods in quantum chemistry: from Hartree-Fock to excitation energies.

PubMed

Khoromskaia, Venera; Khoromskij, Boris N

2015-12-21

We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, first appeared as an accurate tensor calculus for the 3D Hartree potential using 1D complexity operations, and have evolved to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in O(n log n) complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D n × n × n Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D "density fitting" scheme, which yield an almost irreducible number of product basis functions involved in the 3D convolution integrals, depending on a threshold ε > 0. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excitation energies, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is towards the tensor-based Hartree-Fock numerical scheme for finite lattices, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a L × L × L lattice manifests the linear in L computational work, O(L), instead of the usual O(L(3) log L) scaling by the Ewald-type approaches.

Potential of mean force between identical charged nanoparticles immersed in a size-asymmetric monovalent electrolyte

NASA Astrophysics Data System (ADS)

Guerrero-García, Guillermo Iván; González-Mozuelos, Pedro; de la Cruz, Mónica Olvera

2011-10-01

In a previous theoretical and simulation study [G. I. Guerrero-García, E. González-Tovar, and M. Olvera de la Cruz, Soft Matter 6, 2056 (2010)], it has been shown that an asymmetric charge neutralization and electrostatic screening depending on the charge polarity of a single nanoparticle occurs in the presence of a size-asymmetric monovalent electrolyte. This effect should also impact the effective potential between two macroions suspended in such a solution. Thus, in this work we study the mean force and the potential of mean force between two identical charged nanoparticles immersed in a size-asymmetric monovalent electrolyte, showing that these results go beyond the standard description provided by the well-known Derjaguin-Landau-Verwey-Overbeek theory. To include consistently the ion-size effects, molecular dynamics (MD) simulations and liquid theory calculations are performed at the McMillan-Mayer level of description in which the solvent is taken into account implicitly as a background continuum with the suitable dielectric constant. Long-range electrostatic interactions are handled properly in the simulations via the well established Ewald sums method and the pre-averaged Ewald sums approach, originally proposed for homogeneous ionic fluids. An asymmetric behavior with respect to the colloidal charge polarity is found for the effective interactions between two identical nanoparticles. In particular, short-range attractions are observed between two equally charged nanoparticles, even though our model does not include specific interactions; these attractions are greatly enhanced for anionic nanoparticles immersed in standard electrolytes where cations are smaller than anions. Practical implications of some of the presented results are also briefly discussed. A good accord between the standard Ewald method and the pre-averaged Ewald approach is attained, despite the fact that the ionic system studied here is certainly inhomogeneous. In general, good agreement between the liquid theory approach and MD simulations is also found.

A DAFT DL_POLY distributed memory adaptation of the Smoothed Particle Mesh Ewald method

NASA Astrophysics Data System (ADS)

Bush, I. J.; Todorov, I. T.; Smith, W.

2006-09-01

The Smoothed Particle Mesh Ewald method [U. Essmann, L. Perera, M.L. Berkowtz, T. Darden, H. Lee, L.G. Pedersen, J. Chem. Phys. 103 (1995) 8577] for calculating long ranged forces in molecular simulation has been adapted for the parallel molecular dynamics code DL_POLY_3 [I.T. Todorov, W. Smith, Philos. Trans. Roy. Soc. London 362 (2004) 1835], making use of a novel 3D Fast Fourier Transform (DAFT) [I.J. Bush, The Daresbury Advanced Fourier transform, Daresbury Laboratory, 1999] that perfectly matches the Domain Decomposition (DD) parallelisation strategy [W. Smith, Comput. Phys. Comm. 62 (1991) 229; M.R.S. Pinches, D. Tildesley, W. Smith, Mol. Sim. 6 (1991) 51; D. Rapaport, Comput. Phys. Comm. 62 (1991) 217] of the DL_POLY_3 code. In this article we describe software adaptations undertaken to import this functionality and provide a review of its performance.

Elucidations on the Reciprocal Lattice and the Ewald Sphere

ERIC Educational Resources Information Center

Foadi, J.; Evans, G.

2008-01-01

The reciprocal lattice is derived through the Fourier transform of a generic crystal lattice, as done previously in the literature. A few key derivations are this time handled in detail, and the connection with x-ray diffraction is clearly pointed out. The Ewald sphere is subsequently thoroughly explained and a few comments on its representation…

Cutoff size need not strongly influence molecular dynamics results for solvated polypeptides.

PubMed

Beck, David A C; Armen, Roger S; Daggett, Valerie

2005-01-18

The correct treatment of van der Waals and electrostatic nonbonded interactions in molecular force fields is essential for performing realistic molecular dynamics (MD) simulations of solvated polypeptides. The most computationally tractable treatment of nonbonded interactions in MD utilizes a spherical distance cutoff (typically, 8-12 A) to reduce the number of pairwise interactions. In this work, we assess three spherical atom-based cutoff approaches for use with all-atom explicit solvent MD: abrupt truncation, a CHARMM-style electrostatic shift truncation, and our own force-shifted truncation. The chosen system for this study is an end-capped 17-residue alanine-based alpha-helical peptide, selected because of its use in previous computational and experimental studies. We compare the time-averaged helical content calculated from these MD trajectories with experiment. We also examine the effect of varying the cutoff treatment and distance on energy conservation. We find that the abrupt truncation approach is pathological in its inability to conserve energy. The CHARMM-style shift truncation performs quite well but suffers from energetic instability. On the other hand, the force-shifted spherical cutoff method conserves energy, correctly predicts the experimental helical content, and shows convergence in simulation statistics as the cutoff is increased. This work demonstrates that by using proper and rigorous techniques, it is possible to correctly model polypeptide dynamics in solution with a spherical cutoff. The inherent computational advantage of spherical cutoffs over Ewald summation (and related) techniques is essential in accessing longer MD time scales.

Extension of the AMBER molecular dynamics software to Intel's Many Integrated Core (MIC) architecture

NASA Astrophysics Data System (ADS)

Needham, Perri J.; Bhuiyan, Ashraf; Walker, Ross C.

2016-04-01

We present an implementation of explicit solvent particle mesh Ewald (PME) classical molecular dynamics (MD) within the PMEMD molecular dynamics engine, that forms part of the AMBER v14 MD software package, that makes use of Intel Xeon Phi coprocessors by offloading portions of the PME direct summation and neighbor list build to the coprocessor. We refer to this implementation as pmemd MIC offload and in this paper present the technical details of the algorithm, including basic models for MPI and OpenMP configuration, and analyze the resultant performance. The algorithm provides the best performance improvement for large systems (>400,000 atoms), achieving a ∼35% performance improvement for satellite tobacco mosaic virus (1,067,095 atoms) when 2 Intel E5-2697 v2 processors (2 ×12 cores, 30M cache, 2.7 GHz) are coupled to an Intel Xeon Phi coprocessor (Model 7120P-1.238/1.333 GHz, 61 cores). The implementation utilizes a two-fold decomposition strategy: spatial decomposition using an MPI library and thread-based decomposition using OpenMP. We also present compiler optimization settings that improve the performance on Intel Xeon processors, while retaining simulation accuracy.

Large-scale Synchronization in Carpets of Micro-rotors

NASA Astrophysics Data System (ADS)

Kanale, Anup; Guo, Hanliang; Yan, Wen; Kanso, Eva

2017-11-01

Motile cilia are ubiquitous in nature, and have a critical role in biological locomotion and fluid transport. They often beat in an orchestrated wavelike fashion, and theoretical evidence suggests that this coordinated motion could arise from hydrodynamic interactions. Models based on bead-spring oscillators were used to examine the interaction between pairs of cilia, focusing on in-phase or anti-phase synchrony, while models of hydrodynamically-coupled elastic filaments looked at metachronal coordination in large but finite numbers of interacting cilia. The latter models reproduce metachronal wave coordination, but they are not readily amenable to analysis and parametric studies that highlight the origin of the instabilities that lead to wave propagations and wavelength selection. Here, we use a known model in which each cilium is represented by a rigid sphere moving along a circular trajectory close to a wall, hence the term rotor. The rotor is driven by a cilia-inspired force profile. We generalize this model to a doubly-periodic array of rotors, assuming small distance to the bounding wall, and employ Ewald summation techniques to solve for the flow field. Our goal is to examine the conditions that give rise to stable metachronal waves and their associated wavelength.

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

DOE PAGES

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.; ...

2017-07-26

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. In this paper, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing tomore » the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. Finally, this suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.« less

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. In this paper, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing tomore » the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. Finally, this suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.« less

Molecular dynamics simulation of hepatitis C virus IRES IIId domain: structural behavior, electrostatic and energetic analysis.

PubMed

Golebiowski, Jérôme; Antonczak, Serge; Di-Giorgio, Audrey; Condom, Roger; Cabrol-Bass, Daniel

2004-02-01

The dynamic behavior of the HCV IRES IIId domain is analyzed by means of a 2.6-ns molecular dynamics simulation, starting from an NMR structure. The simulation is carried out in explicit water with Na+ counterions, and particle-mesh Ewald summation is used for the electrostatic interactions. In this work, we analyze selected patterns of the helix that are crucial for IRES activity and that could be considered as targets for the intervention of inhibitors, such as the hexanucleotide terminal loop (more particularly its three consecutive guanines) and the loop-E motif. The simulation has allowed us to analyze the dynamics of the loop substructure and has revealed a behavior among the guanine bases that might explain the different role of the third guanine of the GGG triplet upon molecular recognition. The accessibility of the loop-E motif and the loop major and minor groove is also examined, as well as the effect of Na+ or Mg2+ counterion within the simulation. The electrostatic analysis reveals several ion pockets, not discussed in the experimental structure. The positions of these ions are useful for locating specific electrostatic recognition sites for potential inhibitor binding.

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

NASA Astrophysics Data System (ADS)

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.; Mundy, Chistopher J.

2017-10-01

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. Here, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. This suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.

Applying electric field to charged and polar particles between metallic plates: extension of the Ewald method.

PubMed

Takae, Kyohei; Onuki, Akira

2013-09-28

We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary size. We use the fact that the potential from the surface charges is equivalent to the sum of those from image charges and dipoles located outside the cell. We present simulation results on boundary effects of charged and polar fluids, formation of ionic crystals, and formation of dipole chains, where the applied field and the image interaction are crucial. For polar fluids, we find a large deviation of the classical Lorentz-field relation between the local field and the applied field due to pair correlations along the applied field. As general aspects, we clarify the difference between the potential-fixed and the charge-fixed boundary conditions and examine the relationship between the discrete particle description and the continuum electrostatics.

Literacy and Justice through Photography: A Classroom Guide. Language & Literacy Series

ERIC Educational Resources Information Center

Ewald, Wendy; Hyde, Katherine; Lord, Lisa

2011-01-01

This practical guide will help teachers to use the acclaimed "Literacy Through Photography" method developed by Wendy Ewald to promote critical thinking, self-expression, and respect in the classroom. The authors share their perspectives as an artist, a sociologist, and a teacher to show educators how to integrate four new "Literacy Through…

Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils.

PubMed

Wilkinson, Karl A; Hine, Nicholas D M; Skylaris, Chris-Kriton

2014-11-11

We present a hybrid MPI-OpenMP implementation of Linear-Scaling Density Functional Theory within the ONETEP code. We illustrate its performance on a range of high performance computing (HPC) platforms comprising shared-memory nodes with fast interconnect. Our work has focused on applying OpenMP parallelism to the routines which dominate the computational load, attempting where possible to parallelize different loops from those already parallelized within MPI. This includes 3D FFT box operations, sparse matrix algebra operations, calculation of integrals, and Ewald summation. While the underlying numerical methods are unchanged, these developments represent significant changes to the algorithms used within ONETEP to distribute the workload across CPU cores. The new hybrid code exhibits much-improved strong scaling relative to the MPI-only code and permits calculations with a much higher ratio of cores to atoms. These developments result in a significantly shorter time to solution than was possible using MPI alone and facilitate the application of the ONETEP code to systems larger than previously feasible. We illustrate this with benchmark calculations from an amyloid fibril trimer containing 41,907 atoms. We use the code to study the mechanism of delamination of cellulose nanofibrils when undergoing sonification, a process which is controlled by a large number of interactions that collectively determine the structural properties of the fibrils. Many energy evaluations were needed for these simulations, and as these systems comprise up to 21,276 atoms this would not have been feasible without the developments described here.

GRAPE-5: A Special-Purpose Computer for N-Body Simulations

NASA Astrophysics Data System (ADS)

Kawai, Atsushi; Fukushige, Toshiyuki; Makino, Junichiro; Taiji, Makoto

2000-08-01

We have developed a special-purpose computer for gravitational many-body simulations, GRAPE-5. GRAPE-5 accelerates the force calculation which dominates the calculation cost of the simulation. All other calculations, such as the time integration of orbits, are performed on a general-purpose computer (host computer) connected to GRAPE-5. A GRAPE-5 board consists of eight custom pipeline chips (G5 chip) and its peak performance is 38.4 Gflops. GRAPE-5 is the successor of GRAPE-3. The differences between GRAPE-5 and GRAPE-3 are: (1) The newly developed G5 chip contains two pipelines operating at 80 MHz, while the GRAPE chip, which was used for GRAPE-3, had one at 20 MHz. The calculation speed of GRAPE-5 is 8-times faster than that of GRAPE-3. (2) The GRAPE-5 board adopted a PCI bus as the interface to the host computer instead of VME of GRAPE-3, resulting in a communication speed one order of magnitude faster. (3) In addition to the pure 1/r potential, the G5 chip can calculate forces with arbitrary cutoff functions, so that it can be applied to the Ewald or P3M methods. (4) The pairwise force calculated on GRAPE-5 is about 10-times more accurate than that on GRAPE-3. On one GRAPE-5 board, one timestep with a direct summation algorithm takes 14 (N/128 k)2 seconds. With the Barnes-Hut tree algorithm (theta = 0.75), one timestep can be done in 15 (N/106) seconds.

A Highly Parallelized Special-Purpose Computer for Many-Body Simulations with an Arbitrary Central Force: MD-GRAPE

NASA Astrophysics Data System (ADS)

Fukushige, Toshiyuki; Taiji, Makoto; Makino, Junichiro; Ebisuzaki, Toshikazu; Sugimoto, Daiichiro

1996-09-01

We have developed a parallel, pipelined special-purpose computer for N-body simulations, MD-GRAPE (for "GRAvity PipE"). In gravitational N- body simulations, almost all computing time is spent on the calculation of interactions between particles. GRAPE is specialized hardware to calculate these interactions. It is used with a general-purpose front-end computer that performs all calculations other than the force calculation. MD-GRAPE is the first parallel GRAPE that can calculate an arbitrary central force. A force different from a pure 1/r potential is necessary for N-body simulations with periodic boundary conditions using the Ewald or particle-particle/particle-mesh (P^3^M) method. MD-GRAPE accelerates the calculation of particle-particle force for these algorithms. An MD- GRAPE board has four MD chips and its peak performance is 4.2 GFLOPS. On an MD-GRAPE board, a cosmological N-body simulation takes 6O0(N/10^6^)^3/2^ s per step for the Ewald method, where N is the number of particles, and would take 24O(N/10^6^) s per step for the P^3^M method, in a uniform distribution of particles.

MOIL-opt: Energy-Conserving Molecular Dynamics on a GPU/CPU system

PubMed Central

Ruymgaart, A. Peter; Cardenas, Alfredo E.; Elber, Ron

2011-01-01

We report an optimized version of the molecular dynamics program MOIL that runs on a shared memory system with OpenMP and exploits the power of a Graphics Processing Unit (GPU). The model is of heterogeneous computing system on a single node with several cores sharing the same memory and a GPU. This is a typical laboratory tool, which provides excellent performance at minimal cost. Besides performance, emphasis is made on accuracy and stability of the algorithm probed by energy conservation for explicit-solvent atomically-detailed-models. Especially for long simulations energy conservation is critical due to the phenomenon known as “energy drift” in which energy errors accumulate linearly as a function of simulation time. To achieve long time dynamics with acceptable accuracy the drift must be particularly small. We identify several means of controlling long-time numerical accuracy while maintaining excellent speedup. To maintain a high level of energy conservation SHAKE and the Ewald reciprocal summation are run in double precision. Double precision summation of real-space non-bonded interactions improves energy conservation. In our best option, the energy drift using 1fs for a time step while constraining the distances of all bonds, is undetectable in 10ns simulation of solvated DHFR (Dihydrofolate reductase). Faster options, shaking only bonds with hydrogen atoms, are also very well behaved and have drifts of less than 1kcal/mol per nanosecond of the same system. CPU/GPU implementations require changes in programming models. We consider the use of a list of neighbors and quadratic versus linear interpolation in lookup tables of different sizes. Quadratic interpolation with a smaller number of grid points is faster than linear lookup tables (with finer representation) without loss of accuracy. Atomic neighbor lists were found most efficient. Typical speedups are about a factor of 10 compared to a single-core single-precision code. PMID:22328867

Rapid sampling of stochastic displacements in Brownian dynamics simulations

NASA Astrophysics Data System (ADS)

Fiore, Andrew M.; Balboa Usabiaga, Florencio; Donev, Aleksandar; Swan, James W.

2017-03-01

We present a new method for sampling stochastic displacements in Brownian Dynamics (BD) simulations of colloidal scale particles. The method relies on a new formulation for Ewald summation of the Rotne-Prager-Yamakawa (RPY) tensor, which guarantees that the real-space and wave-space contributions to the tensor are independently symmetric and positive-definite for all possible particle configurations. Brownian displacements are drawn from a superposition of two independent samples: a wave-space (far-field or long-ranged) contribution, computed using techniques from fluctuating hydrodynamics and non-uniform fast Fourier transforms; and a real-space (near-field or short-ranged) correction, computed using a Krylov subspace method. The combined computational complexity of drawing these two independent samples scales linearly with the number of particles. The proposed method circumvents the super-linear scaling exhibited by all known iterative sampling methods applied directly to the RPY tensor that results from the power law growth of the condition number of tensor with the number of particles. For geometrically dense microstructures (fractal dimension equal three), the performance is independent of volume fraction, while for tenuous microstructures (fractal dimension less than three), such as gels and polymer solutions, the performance improves with decreasing volume fraction. This is in stark contrast with other related linear-scaling methods such as the force coupling method and the fluctuating immersed boundary method, for which performance degrades with decreasing volume fraction. Calculations for hard sphere dispersions and colloidal gels are illustrated and used to explore the role of microstructure on performance of the algorithm. In practice, the logarithmic part of the predicted scaling is not observed and the algorithm scales linearly for up to 4 ×106 particles, obtaining speed ups of over an order of magnitude over existing iterative methods, and making the cost of computing Brownian displacements comparable to the cost of computing deterministic displacements in BD simulations. A high-performance implementation employing non-uniform fast Fourier transforms implemented on graphics processing units and integrated with the software package HOOMD-blue is used for benchmarking.

A review and reassessment of diffraction, scattering, and shadows in electrodynamics

NASA Astrophysics Data System (ADS)

Berg, Matthew J.; Sorensen, Christopher M.

2018-05-01

The concepts of diffraction and scattering are well known and considered fundamental in optics and other wave phenomena. For any type of wave, one way to define diffraction is the spreading of waves, i.e., no change in the average propagation direction, while scattering is the deflection of waves with a clear change of propagation direction. However, the terms "diffraction" and "scattering" are often used interchangeably, and hence, a clear distinction between the two is difficult to find. This review considers electromagnetic waves and retains the simple definition that diffraction is the spreading of waves but demonstrates that all diffraction patterns are the result of scattering. It is shown that for electromagnetic waves, the "diffracted" wave from an object is the Ewald-Oseen extinction wave in the far-field zone. The intensity distribution of this wave yields what is commonly called the diffraction pattern. Moreover, this is the same Ewald-Oseen wave that cancels the incident wave inside the object and thereafter continues to do so immediately behind the object to create a shadow. If the object is much wider than the beam but has a hole, e.g., a screen with an aperture, the Ewald-Oseen extinction wave creates the shadow behind the screen and the incident light that passes through the aperture creates the diffraction pattern. This point of view also illustrates Babinet's principle. Thus, it is the Ewald-Oseen extinction theorem that binds together diffraction, scattering, and shadows.

Towards an accurate representation of electrostatics in classical force fields: Efficient implementation of multipolar interactions in biomolecular simulations

NASA Astrophysics Data System (ADS)

Sagui, Celeste; Pedersen, Lee G.; Darden, Thomas A.

2004-01-01

The accurate simulation of biologically active macromolecules faces serious limitations that originate in the treatment of electrostatics in the empirical force fields. The current use of "partial charges" is a significant source of errors, since these vary widely with different conformations. By contrast, the molecular electrostatic potential (MEP) obtained through the use of a distributed multipole moment description, has been shown to converge to the quantum MEP outside the van der Waals surface, when higher order multipoles are used. However, in spite of the considerable improvement to the representation of the electronic cloud, higher order multipoles are not part of current classical biomolecular force fields due to the excessive computational cost. In this paper we present an efficient formalism for the treatment of higher order multipoles in Cartesian tensor formalism. The Ewald "direct sum" is evaluated through a McMurchie-Davidson formalism [L. McMurchie and E. Davidson, J. Comput. Phys. 26, 218 (1978)]. The "reciprocal sum" has been implemented in three different ways: using an Ewald scheme, a particle mesh Ewald (PME) method, and a multigrid-based approach. We find that even though the use of the McMurchie-Davidson formalism considerably reduces the cost of the calculation with respect to the standard matrix implementation of multipole interactions, the calculation in direct space remains expensive. When most of the calculation is moved to reciprocal space via the PME method, the cost of a calculation where all multipolar interactions (up to hexadecapole-hexadecapole) are included is only about 8.5 times more expensive than a regular AMBER 7 [D. A. Pearlman et al., Comput. Phys. Commun. 91, 1 (1995)] implementation with only charge-charge interactions. The multigrid implementation is slower but shows very promising results for parallelization. It provides a natural way to interface with continuous, Gaussian-based electrostatics in the future. It is hoped that this new formalism will facilitate the systematic implementation of higher order multipoles in classical biomolecular force fields.

Liquid-liquid transition in ST2 water

NASA Astrophysics Data System (ADS)

Liu, Yang; Palmer, Jeremy C.; Panagiotopoulos, Athanassios Z.; Debenedetti, Pablo G.

2012-12-01

We use the weighted histogram analysis method [S. Kumar, D. Bouzida, R. H. Swendsen, P. A. Kollman, and J. M. Rosenberg, J. Comput. Chem. 13, 1011 (1992), 10.1002/jcc.540130812] to calculate the free energy surface of the ST2 model of water as a function of density and bond-orientational order. We perform our calculations at deeply supercooled conditions (T = 228.6 K, P = 2.2 kbar; T = 235 K, P = 2.2 kbar) and focus our attention on the region of bond-orientational order that is relevant to disordered phases. We find a first-order transition between a low-density liquid (LDL, ρ ≈ 0.9 g/cc) and a high-density liquid (HDL, ρ ≈ 1.15 g/cc), confirming our earlier sampling of the free energy surface of this model as a function of density [Y. Liu, A. Z. Panagiotopoulos, and P. G. Debenedetti, J. Chem. Phys. 131, 104508 (2009), 10.1063/1.3229892]. We demonstrate the disappearance of the LDL basin at high pressure and of the HDL basin at low pressure, in agreement with independent simulations of the system's equation of state. Consistency between directly computed and reweighted free energies, as well as between free energy surfaces computed using different thermodynamic starting conditions, confirms proper equilibrium sampling. Diffusion and structural relaxation calculations demonstrate that equilibration of the LDL phase, which exhibits slow dynamics, is attained in the course of the simulations. Repeated flipping between the LDL and HDL phases in the course of long molecular dynamics runs provides further evidence of a phase transition. We use the Ewald summation with vacuum boundary conditions to calculate long-ranged Coulombic interactions and show that conducting boundary conditions lead to unphysical behavior at low temperatures.

Summation rules for a fully nonlocal energy-based quasicontinuum method

NASA Astrophysics Data System (ADS)

Amelang, J. S.; Venturini, G. N.; Kochmann, D. M.

2015-09-01

The quasicontinuum (QC) method coarse-grains crystalline atomic ensembles in order to bridge the scales from individual atoms to the micro- and mesoscales. A crucial cornerstone of all QC techniques, summation or quadrature rules efficiently approximate the thermodynamic quantities of interest. Here, we investigate summation rules for a fully nonlocal, energy-based QC method to approximate the total Hamiltonian of a crystalline atomic ensemble by a weighted sum over a small subset of all atoms in the crystal lattice. Our formulation does not conceptually differentiate between atomistic and coarse-grained regions and thus allows for seamless bridging without domain-coupling interfaces. We review traditional summation rules and discuss their strengths and weaknesses with a focus on energy approximation errors and spurious force artifacts. Moreover, we introduce summation rules which produce no residual or spurious force artifacts in centrosymmetric crystals in the large-element limit under arbitrary affine deformations in two dimensions (and marginal force artifacts in three dimensions), while allowing us to seamlessly bridge to full atomistics. Through a comprehensive suite of examples with spatially non-uniform QC discretizations in two and three dimensions, we compare the accuracy of the new scheme to various previous ones. Our results confirm that the new summation rules exhibit significantly smaller force artifacts and energy approximation errors. Our numerical benchmark examples include the calculation of elastic constants from completely random QC meshes and the inhomogeneous deformation of aggressively coarse-grained crystals containing nano-voids. In the elastic regime, we directly compare QC results to those of full atomistics to assess global and local errors in complex QC simulations. Going beyond elasticity, we illustrate the performance of the energy-based QC method with the new second-order summation rule by the help of nanoindentation examples with automatic mesh adaptation. Overall, our findings provide guidelines for the selection of summation rules for the fully nonlocal energy-based QC method.

Population reversal driven by unrestrained interactions in molecular dynamics simulations: A dialanine model

NASA Astrophysics Data System (ADS)

Pullara, Filippo; Ignacio, J., General

2015-10-01

Standard Molecular Dynamics simulations (MD) are usually performed under periodic boundary conditions using the well-established "Ewald summation". This implies that the distance among each element in a given lattice cell and its corresponding element in another cell, as well as their relative orientations, are constant. Consequently, protein-protein interactions between proteins in different cells—important in many biological activities, such as protein cooperativity and physiological/pathological aggregation—are severely restricted, and features driven by protein-protein interactions are lost. The consequences of these restrictions, although conceptually understood and mentioned in the literature, have not been quantitatively studied before. The effect of protein-protein interactions on the free energy landscape of a model system, dialanine, is presented. This simple system features a free energy diagram with well-separated minima. It is found that, in the case of absence of peptide-peptide (p-p) interactions, the ψ = 150° dihedral angle determines the most energetically favored conformation (global free-energy minimum). When strong p-p interactions are induced, the global minimum switches to the ψ = 0° conformation. This shows that the free-energy landscape of an individual molecule is dramatically affected by the presence of other freely interacting molecules of its same type. Results of the study suggest how taking into account p-p interactions in MD allows having a more realistic picture of system activity and functional conformations.

Mismatched summation mechanisms in older adults for the perception of small moving stimuli.

PubMed

McDougall, Thomas J; Nguyen, Bao N; McKendrick, Allison M; Badcock, David R

2018-01-01

Previous studies have found evidence for reduced cortical inhibition in aging visual cortex. Reduced inhibition could plausibly increase the spatial area of excitation in receptive fields of older observers, as weaker inhibitory processes would allow the excitatory receptive field to dominate and be psychophysically measureable over larger areas. Here, we investigated aging effects on spatial summation of motion direction using the Battenberg summation method, which aims to control the influence of locally generated internal noise changes by holding overall display size constant. This method produces more accurate estimates of summation area than conventional methods that simply increase overall stimulus dimensions. Battenberg stimuli have a checkerboard arrangement, where check size (luminance-modulated drifting gratings alternating with mean luminance areas), but not display size, is varied and compared with performance for a full field stimulus to provide a measure of summation. Motion direction discrimination thresholds, where contrast was the dependent variable, were measured in 14 younger (24-34 years) and 14 older (62-76 years) adults. Older observers were less sensitive for all check sizes, but the relative sensitivity across sizes, also differed between groups. In the older adults, the full field stimulus offered smaller performance improvements compared to that for younger adults, specifically for the small checked Battenberg stimuli. This suggests aging impacts on short-range summation mechanisms, potentially underpinned by larger summation areas for the perception of small moving stimuli. Copyright © 2017 Elsevier Ltd. All rights reserved.

Age effects on pain thresholds, temporal summation and spatial summation of heat and pressure pain.

PubMed

Lautenbacher, Stefan; Kunz, Miriam; Strate, Peter; Nielsen, Jesper; Arendt-Nielsen, Lars

2005-06-01

Experimental data on age-related changes in pain perception have so far been contradictory. It has appeared that the type of pain induction method is critical in this context, with sensitivity to heat pain being decreased whereas sensitivity to pressure pain may be even enhanced in the elderly. Furthermore, it has been shown that temporal summation of heat pain is more pronounced in the elderly but it has remained unclear whether age differences in temporal summation are also evident when using other pain induction methods. No studies on age-related changes in spatial summation of pain have so far been conducted. The aim of the present study was to provide a comprehensive survey on age-related changes in pain perception, i.e. in somatosensory thresholds (warmth, cold, vibration), pain thresholds (heat, pressure) and spatial and temporal summation of heat and pressure pain. We investigated 20 young (mean age 27.1 years) and 20 elderly (mean age 71.6 years) subjects. Our results confirmed and extended previous findings by showing that somatosensory thresholds for non-noxious stimuli increase with age whereas pressure pain thresholds decrease and heat pain thresholds show no age-related changes. Apart from an enhanced temporal summation of heat pain, pain summation was not found to be critically affected by age. The results of the present study provide evidence for stimulus-specific changes in pain perception in the elderly, with deep tissue (muscle) nociception being affected differently by age than superficial tissue (skin) nociception. Summation mechanisms contribute only moderately to age changes in pain perception.

A new multigrid formulation for high order finite difference methods on summation-by-parts form

NASA Astrophysics Data System (ADS)

Ruggiu, Andrea A.; Weinerfelt, Per; Nordström, Jan

2018-04-01

Multigrid schemes for high order finite difference methods on summation-by-parts form are studied by comparing the effect of different interpolation operators. By using the standard linear prolongation and restriction operators, the Galerkin condition leads to inaccurate coarse grid discretizations. In this paper, an alternative class of interpolation operators that bypass this issue and preserve the summation-by-parts property on each grid level is considered. Clear improvements of the convergence rate for relevant model problems are achieved.

On computing closed forms for summations. [polynomials and rational functions

NASA Technical Reports Server (NTRS)

Moenck, R.

1977-01-01

The problem of finding closed forms for a summation involving polynomials and rational functions is considered. A method closely related to Hermite's method for integration of rational functions derived. The method expresses the sum of a rational function as a rational function part and a transcendental part involving derivatives of the gamma function.

Secure Multiparty Quantum Computation for Summation and Multiplication.

PubMed

Shi, Run-hua; Mu, Yi; Zhong, Hong; Cui, Jie; Zhang, Shun

2016-01-21

As a fundamental primitive, Secure Multiparty Summation and Multiplication can be used to build complex secure protocols for other multiparty computations, specially, numerical computations. However, there is still lack of systematical and efficient quantum methods to compute Secure Multiparty Summation and Multiplication. In this paper, we present a novel and efficient quantum approach to securely compute the summation and multiplication of multiparty private inputs, respectively. Compared to classical solutions, our proposed approach can ensure the unconditional security and the perfect privacy protection based on the physical principle of quantum mechanics.

Secure Multiparty Quantum Computation for Summation and Multiplication

PubMed Central

Shi, Run-hua; Mu, Yi; Zhong, Hong; Cui, Jie; Zhang, Shun

2016-01-01

As a fundamental primitive, Secure Multiparty Summation and Multiplication can be used to build complex secure protocols for other multiparty computations, specially, numerical computations. However, there is still lack of systematical and efficient quantum methods to compute Secure Multiparty Summation and Multiplication. In this paper, we present a novel and efficient quantum approach to securely compute the summation and multiplication of multiparty private inputs, respectively. Compared to classical solutions, our proposed approach can ensure the unconditional security and the perfect privacy protection based on the physical principle of quantum mechanics. PMID:26792197

A Hierarchical Algorithm for Fast Debye Summation with Applications to Small Angle Scattering

PubMed Central

Gumerov, Nail A.; Berlin, Konstantin; Fushman, David; Duraiswami, Ramani

2012-01-01

Debye summation, which involves the summation of sinc functions of distances between all pair of atoms in three dimensional space, arises in computations performed in crystallography, small/wide angle X-ray scattering (SAXS/WAXS) and small angle neutron scattering (SANS). Direct evaluation of Debye summation has quadratic complexity, which results in computational bottleneck when determining crystal properties, or running structure refinement protocols that involve SAXS or SANS, even for moderately sized molecules. We present a fast approximation algorithm that efficiently computes the summation to any prescribed accuracy ε in linear time. The algorithm is similar to the fast multipole method (FMM), and is based on a hierarchical spatial decomposition of the molecule coupled with local harmonic expansions and translation of these expansions. An even more efficient implementation is possible when the scattering profile is all that is required, as in small angle scattering reconstruction (SAS) of macromolecules. We examine the relationship of the proposed algorithm to existing approximate methods for profile computations, and show that these methods may result in inaccurate profile computations, unless an error bound derived in this paper is used. Our theoretical and computational results show orders of magnitude improvement in computation complexity over existing methods, while maintaining prescribed accuracy. PMID:22707386

Computer simulations of equilibrium magnetization and microstructure in magnetic fluids

NASA Astrophysics Data System (ADS)

Rosa, A. P.; Abade, G. C.; Cunha, F. R.

2017-09-01

In this work, Monte Carlo and Brownian Dynamics simulations are developed to compute the equilibrium magnetization of a magnetic fluid under action of a homogeneous applied magnetic field. The particles are free of inertia and modeled as hard spheres with the same diameters. Two different periodic boundary conditions are implemented: the minimum image method and Ewald summation technique by replicating a finite number of particles throughout the suspension volume. A comparison of the equilibrium magnetization resulting from the minimum image approach and Ewald sums is performed by using Monte Carlo simulations. The Monte Carlo simulations with minimum image and lattice sums are used to investigate suspension microstructure by computing the important radial pair-distribution function go(r), which measures the probability density of finding a second particle at a distance r from a reference particle. This function provides relevant information on structure formation and its anisotropy through the suspension. The numerical results of go(r) are compared with theoretical predictions based on quite a different approach in the absence of the field and dipole-dipole interactions. A very good quantitative agreement is found for a particle volume fraction of 0.15, providing a validation of the present simulations. In general, the investigated suspensions are dominated by structures like dimmer and trimmer chains with trimmers having probability to form an order of magnitude lower than dimmers. Using Monte Carlo with lattice sums, the density distribution function g2(r) is also examined. Whenever this function is different from zero, it indicates structure-anisotropy in the suspension. The dependence of the equilibrium magnetization on the applied field, the magnetic particle volume fraction, and the magnitude of the dipole-dipole magnetic interactions for both boundary conditions are explored in this work. Results show that at dilute regimes and with moderate dipole-dipole interactions, the standard method of minimum image is both accurate and computationally efficient. Otherwise, lattice sums of magnetic particle interactions are required to accelerate convergence of the equilibrium magnetization. The accuracy of the numerical code is also quantitatively verified by comparing the magnetization obtained from numerical results with asymptotic predictions of high order in the particle volume fraction, in the presence of dipole-dipole interactions. In addition, Brownian Dynamics simulations are used in order to examine magnetization relaxation of a ferrofluid and to calculate the magnetic relaxation time as a function of the magnetic particle interaction strength for a given particle volume fraction and a non-dimensional applied field. The simulations of magnetization relaxation have shown the existence of a critical value of the dipole-dipole interaction parameter. For strength of the interactions below the critical value at a given particle volume fraction, the magnetic relaxation time is close to the Brownian relaxation time and the suspension has no appreciable memory. On the other hand, for strength of dipole interactions beyond its critical value, the relaxation time increases exponentially with the strength of dipole-dipole interaction. Although we have considered equilibrium conditions, the obtained results have far-reaching implications for the analysis of magnetic suspensions under external flow.

Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking

NASA Astrophysics Data System (ADS)

Olsson, Martin A.; García-Sosa, Alfonso T.; Ryde, Ulf

2018-01-01

We have studied the binding of 102 ligands to the farnesoid X receptor within the D3R Grand Challenge 2016 blind-prediction competition. First, we employed docking with five different docking software and scoring functions. The selected docked poses gave an average root-mean-squared deviation of 4.2 Å. Consensus scoring gave decent results with a Kendall's τ of 0.26 ± 0.06 and a Spearman's ρ of 0.41 ± 0.08. For a subset of 33 ligands, we calculated relative binding free energies with free-energy perturbation. Five transformations between the ligands involved a change of the net charge and we implemented and benchmarked a semi-analytic correction (Rocklin et al., J Chem Phys 139:184103, 2013) for artifacts caused by the periodic boundary conditions and Ewald summation. The results gave a mean absolute deviation of 7.5 kJ/mol compared to the experimental estimates and a correlation coefficient of R 2 = 0.1. These results were among the four best in this competition out of 22 submissions. The charge corrections were significant (7-8 kJ/mol) and always improved the results. By employing 23 intermediate states in the free-energy perturbation, there was a proper overlap between all states and the precision was 0.1-0.7 kJ/mol. However, thermodynamic cycles indicate that the sampling was insufficient in some of the perturbations.

A fully-nonlocal energy-based formulation and high-performance realization of the quasicontinuum method

NASA Astrophysics Data System (ADS)

Amelang, Jeff

The quasicontinuum (QC) method was introduced to coarse-grain crystalline atomic ensembles in order to bridge the scales from individual atoms to the micro- and mesoscales. Though many QC formulations have been proposed with varying characteristics and capabilities, a crucial cornerstone of all QC techniques is the concept of summation rules, which attempt to efficiently approximate the total Hamiltonian of a crystalline atomic ensemble by a weighted sum over a small subset of atoms. In this work we propose a novel, fully-nonlocal, energy-based formulation of the QC method with support for legacy and new summation rules through a general energy-sampling scheme. Our formulation does not conceptually differentiate between atomistic and coarse-grained regions and thus allows for seamless bridging without domain-coupling interfaces. Within this structure, we introduce a new class of summation rules which leverage the affine kinematics of this QC formulation to most accurately integrate thermodynamic quantities of interest. By comparing this new class of summation rules to commonly-employed rules through analysis of energy and spurious force errors, we find that the new rules produce no residual or spurious force artifacts in the large-element limit under arbitrary affine deformation, while allowing us to seamlessly bridge to full atomistics. We verify that the new summation rules exhibit significantly smaller force artifacts and energy approximation errors than all comparable previous summation rules through a comprehensive suite of examples with spatially non-uniform QC discretizations in two and three dimensions. Due to the unique structure of these summation rules, we also use the new formulation to study scenarios with large regions of free surface, a class of problems previously out of reach of the QC method. Lastly, we present the key components of a high-performance, distributed-memory realization of the new method, including a novel algorithm for supporting unparalleled levels of deformation. Overall, this new formulation and implementation allows us to efficiently perform simulations containing an unprecedented number of degrees of freedom with low approximation error.

A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method.

PubMed

Giese, Timothy J; York, Darrin M

2018-03-13

There has been a resurgence of interest in free energy methods motivated by the performance enhancements offered by molecular dynamics (MD) software written for specialized hardware, such as graphics processing units (GPUs). In this work, we exploit the properties of a parameter-interpolated thermodynamic integration (PI-TI) method to connect states by their molecular mechanical (MM) parameter values. This pathway is shown to be better behaved for Mg 2+ → Ca 2+ transformations than traditional linear alchemical pathways (with and without soft-core potentials). The PI-TI method has the practical advantage that no modification of the MD code is required to propagate the dynamics, and unlike with linear alchemical mixing, only one electrostatic evaluation is needed (e.g., single call to particle-mesh Ewald) leading to better performance. In the case of AMBER, this enables all the performance benefits of GPU-acceleration to be realized, in addition to unlocking the full spectrum of features available within the MD software, such as Hamiltonian replica exchange (HREM). The TI derivative evaluation can be accomplished efficiently in a post-processing step by reanalyzing the statistically independent trajectory frames in parallel for high throughput. We also show how one can evaluate the particle mesh Ewald contribution to the TI derivative evaluation without needing to perform two reciprocal space calculations. We apply the PI-TI method with HREM on GPUs in AMBER to predict p K a values in double stranded RNA molecules and make comparison with experiments. Convergence to under 0.25 units for these systems required 100 ns or more of sampling per window and coupling of windows with HREM. We find that MM charges derived from ab initio QM/MM fragment calculations improve the agreement between calculation and experimental results.

Science Museum Exhibits' Summative Evaluation with Knowledge Hierarchy Method

ERIC Educational Resources Information Center

Yasar, Erkan; Gurel, Cem

2016-01-01

It is aimed in this research to measure via knowledge hierarchy the things regarding exhibit themes learned by the visitors of the exhibits and compare them with the purpose that the exhibits are designed for, thereby realizing a summative evaluation of the exhibits by knowledge hierarchy method. The research has been conducted in a children's…

Two-Photon Transitions in Hydrogen-Like Atoms

NASA Astrophysics Data System (ADS)

Martinis, Mladen; Stojić, Marko

Different methods for evaluating two-photon transition amplitudes in hydrogen-like atoms are compared with the improved method of direct summation. Three separate contributions to the two-photon transition probabilities in hydrogen-like atoms are calculated. The first one coming from the summation over discrete intermediate states is performed up to nc(max) = 35. The second contribution from the integration over the continuum states is performed numerically. The third contribution coming from the summation from nc(max) to infinity is calculated in an approximate way using the mean level energy for this region. It is found that the choice of nc(max) controls the numerical error in the calculations and can be used to increase the accuracy of the results much more efficiently than in other methods.

Multipolar Ewald Methods, 2: Applications Using a Quantum Mechanical Force Field

PubMed Central

2015-01-01

A fully quantum mechanical force field (QMFF) based on a modified “divide-and-conquer” (mDC) framework is applied to a series of molecular simulation applications, using a generalized Particle Mesh Ewald method extended to multipolar charge densities. Simulation results are presented for three example applications: liquid water, p-nitrophenylphosphate reactivity in solution, and crystalline N,N-dimethylglycine. Simulations of liquid water using a parametrized mDC model are compared to TIP3P and TIP4P/Ew water models and experiment. The mDC model is shown to be superior for cluster binding energies and generally comparable for bulk properties. Examination of the dissociative pathway for dephosphorylation of p-nitrophenylphosphate shows that the mDC method evaluated with the DFTB3/3OB and DFTB3/OPhyd semiempirical models bracket the experimental barrier, whereas DFTB2 and AM1/d-PhoT QM/MM simulations exhibit deficiencies in the barriers, the latter for which is related, in part, to the anomalous underestimation of the p-nitrophenylate leaving group pKa. Simulations of crystalline N,N-dimethylglycine are performed and the overall structure and atomic fluctuations are compared with the experiment and the general AMBER force field (GAFF). The QMFF, which was not parametrized for this application, was shown to be in better agreement with crystallographic data than GAFF. Our simulations highlight some of the application areas that may benefit from using new QMFFs, and they demonstrate progress toward the development of accurate QMFFs using the recently developed mDC framework. PMID:25691830

Can Online Course-Based Assessment Methods Be Fair and Equitable? Relationships between Students' Preferences and Performance within Online and Offline Assessments

ERIC Educational Resources Information Center

Hewson, C.

2012-01-01

To address concerns raised regarding the use of online course-based summative assessment methods, a quasi-experimental design was implemented in which students who completed a summative assessment either online or offline were compared on performance scores when using their self-reported "preferred" or "non-preferred" modes.…

Effective Teaching Methods

ERIC Educational Resources Information Center

Hudson, Swinton

2015-01-01

The movement from summative assessments, although still needed and used, has transitioned to a combination of summative and formative assessments. The focus in universities is no longer the successful completion of course material but the degree to which learning has occurred. Global needs, business input and demands, and generational cohorts have…

Engaging Practical Students through Audio Feedback

ERIC Educational Resources Information Center

Pearson, John

2018-01-01

This paper uses an action research intervention in an attempt to improve student engagement with summative feedback. The intervention delivered summative module feedback to the students as audio recordings, replacing the written method employed in previous years. The project found that students are keen on audio as an alternative to written…

Verification Modal Summation Technique for Synthetic and Observation Seismogram for Pidie Jaya Earthquake M6.5

NASA Astrophysics Data System (ADS)

Irwandi, Irwandi; Fashbir; Daryono

2018-04-01

Neo-Deterministic Seismic Hazard Assessment (NDSHA) method is a seismic hazard assessment method that has an advantage on realistic physical simulation of the source, propagation, and geological-geophysical structure. This simulation is capable on generating the synthetics seismograms at the sites that being observed. At the regional NDSHA scale, calculation of the strong ground motion is based on 1D modal summation technique because it is more efficient in computation. In this article, we verify the result of synthetic seismogram calculations with the result of field observations when Pidie Jaya earthquake on 7 December 2016 occurred with the moment magnitude of M6.5. Those data were recorded by broadband seismometers installed by BMKG (Indonesian Agency for Meteorology, Climatology and Geophysics). The result of the synthetic seismogram calculations verifies that some stations well show the suitability with observation while some other stations show the discrepancies with observation results. Based on the results of the observation of some stations, evidently 1D modal summation technique method has been well verified for thin sediment region (near the pre-tertiary basement), but less suitable for thick sediment region. The reason is that the 1D modal summation technique excludes the amplification effect of seismic wave occurring within thick sediment region. So, another approach is needed, e.g., 2D finite difference hybrid method, which is a part of local scale NDSHA method.

All-Atom Continuous Constant pH Molecular Dynamics With Particle Mesh Ewald and Titratable Water.

PubMed

Huang, Yandong; Chen, Wei; Wallace, Jason A; Shen, Jana

2016-11-08

Development of a pH stat to properly control solution pH in biomolecular simulations has been a long-standing goal in the community. Toward this goal recent years have witnessed the emergence of the so-called constant pH molecular dynamics methods. However, the accuracy and generality of these methods have been hampered by the use of implicit-solvent models or truncation-based electrostatic schemes. Here we report the implementation of the particle mesh Ewald (PME) scheme into the all-atom continuous constant pH molecular dynamics (CpHMD) method, enabling CpHMD to be performed with a standard MD engine at a fractional added computational cost. We demonstrate the performance using pH replica-exchange CpHMD simulations with titratable water for a stringent test set of proteins, HP36, BBL, HEWL, and SNase. With the sampling time of 10 ns per replica, most pK a 's are converged, yielding the average absolute and root-mean-square deviations of 0.61 and 0.77, respectively, from experiment. Linear regression of the calculated vs experimental pK a shifts gives a correlation coefficient of 0.79, a slope of 1, and an intercept near 0. Analysis reveals inadequate sampling of structure relaxation accompanying a protonation-state switch as a major source of the remaining errors, which are reduced as simulation prolongs. These data suggest PME-based CpHMD can be used as a general tool for pH-controlled simulations of macromolecular systems in various environments, enabling atomic insights into pH-dependent phenomena involving not only soluble proteins but also transmembrane proteins, nucleic acids, surfactants, and polysaccharides.

Re-Irradiation of Hepatocellular Carcinoma: Clinical Applicability of Deformable Image Registration.

PubMed

Lee, Dong Soo; Woo, Joong Yeol; Kim, Jun Won; Seong, Jinsil

2016-01-01

This study aimed to evaluate whether the deformable image registration (DIR) method is clinically applicable to the safe delivery of re-irradiation in hepatocellular carcinoma (HCC). Between August 2010 and March 2012, 12 eligible HCC patients received re-irradiation using helical tomotherapy. The median total prescribed radiation doses at first irradiation and re-irradiation were 50 Gy (range, 36-60 Gy) and 50 Gy (range, 36-58.42 Gy), respectively. Most re-irradiation therapies (11 of 12) were administered to previously irradiated or marginal areas. Dose summation results were reproduced using DIR by rigid and deformable registration methods, and doses of organs-at-risk (OARs) were evaluated. Treatment outcomes were also assessed. Thirty-six dose summation indices were obtained for three OARs (bowel, duodenum, and stomach doses in each patient). There was no statistical difference between the two different types of DIR methods (rigid and deformable) in terms of calculated summation ΣD (0.1 cc, 1 cc, 2 cc, and max) in each OAR. The median total mean remaining liver doses (M(RLD)) in rigid- and deformable-type registration were not statistically different for all cohorts (p=0.248), although a large difference in M(RLD) was observed when there was a significant difference in spatial liver volume change between radiation intervals. One duodenal ulcer perforation developed 20 months after re-irradiation. Although current dose summation algorithms and uncertainties do not warrant accurate dosimetric results, OARs-based DIR dose summation can be usefully utilized in the re-irradiation of HCC. Appropriate cohort selection, watchful interpretation, and selective use of DIR methods are crucial to enhance the radio-therapeutic ratio.

A Comparison of Formative and Summative Evaluation.

ERIC Educational Resources Information Center

Belenski, Mary Jo

Formative and summative evaluations in education are compared, and appropriate uses of these methods in program evaluation are discussed. The main purpose of formative evaluation is to determine a level of mastery of a learning task, along with discovering any part of the task that was not mastered. In other words, formative evaluation focuses the…

On pseudo-spectral time discretizations in summation-by-parts form

NASA Astrophysics Data System (ADS)

Ruggiu, Andrea A.; Nordström, Jan

2018-05-01

Fully-implicit discrete formulations in summation-by-parts form for initial-boundary value problems must be invertible in order to provide well functioning procedures. We prove that, under mild assumptions, pseudo-spectral collocation methods for the time derivative lead to invertible discrete systems when energy-stable spatial discretizations are used.

Formative and Summative Assessment in Higher Education: Opinions and Practices of Instructors

ERIC Educational Resources Information Center

Yüksel, Hidayet Suha; Gündüz, Nevin

2017-01-01

The purpose of this study is to examine opinions of the instructors working in three different universities in Ankara regarding assessment in education and assessment methods they use in their courses within the summative assessment and formative assessment approaches. The population is formed by instructors lecturing in School of Physical…

Analytical methods for solving boundary value heat conduction problems with heterogeneous boundary conditions on lines. I - Review

NASA Astrophysics Data System (ADS)

Kartashov, E. M.

1986-10-01

Analytical methods for solving boundary value problems for the heat conduction equation with heterogeneous boundary conditions on lines, on a plane, and in space are briefly reviewed. In particular, the method of dual integral equations and summator series is examined with reference to stationary processes. A table of principal solutions to dual integral equations and pair summator series is proposed which presents the known results in a systematic manner. Newly obtained results are presented in addition to the known ones.

Summative Self-Assessment in Higher Education: Implications of Its Counting towards the Final Mark

ERIC Educational Resources Information Center

Tejeiro, Ricardo A.; Gomez-Vallecillo, Jorge L.; Romero, Antonio F.; Pelegrina, Manuel; Wallace, Agustin; Emberley, Enrique

2012-01-01

Introduction: Our study aims at assessing the validity of summative criteria-referenced self-assessment in higher education, and in particular, if that validity varies when the professor counts self-assessment toward the final mark. Method: One hundred and twenty-two first year students from two groups in Teacher Education at the Universidad de…

Using Digital Representations of Practical Production Work for Summative Assessment

ERIC Educational Resources Information Center

Newhouse, C. Paul

2014-01-01

This paper presents the findings of the first phase of a three-year study investigating the efficacy of the digitisation of creative practical work as digital portfolios for the purposes of high-stakes summative assessment. At the same time the paired comparisons method of scoring was tried as an alternative to analytical rubric-based marking…

Wave propagation in anisotropic elastic materials and curvilinear coordinates using a summation-by-parts finite difference method

DOE PAGES

Petersson, N. Anders; Sjogreen, Bjorn

2015-07-20

We develop a fourth order accurate finite difference method for solving the three-dimensional elastic wave equation in general heterogeneous anisotropic materials on curvilinear grids. The proposed method is an extension of the method for isotropic materials, previously described in the paper by Sjögreen and Petersson (2012) [11]. The method we proposed discretizes the anisotropic elastic wave equation in second order formulation, using a node centered finite difference method that satisfies the principle of summation by parts. The summation by parts technique results in a provably stable numerical method that is energy conserving. Also, we generalize and evaluate the super-grid far-fieldmore » technique for truncating unbounded domains. Unlike the commonly used perfectly matched layers (PML), the super-grid technique is stable for general anisotropic material, because it is based on a coordinate stretching combined with an artificial dissipation. Moreover, the discretization satisfies an energy estimate, proving that the numerical approximation is stable. We demonstrate by numerical experiments that sufficiently wide super-grid layers result in very small artificial reflections. Applications of the proposed method are demonstrated by three-dimensional simulations of anisotropic wave propagation in crystals.« less

Common arc method for diffraction pattern orientation.

PubMed

Bortel, Gábor; Tegze, Miklós

2011-11-01

Very short pulses of X-ray free-electron lasers opened the way to obtaining diffraction signal from single particles beyond the radiation dose limit. For three-dimensional structure reconstruction many patterns are recorded in the object's unknown orientation. A method is described for the orientation of continuous diffraction patterns of non-periodic objects, utilizing intensity correlations in the curved intersections of the corresponding Ewald spheres, and hence named the common arc orientation method. The present implementation of the algorithm optionally takes into account Friedel's law, handles missing data and is capable of determining the point group of symmetric objects. Its performance is demonstrated on simulated diffraction data sets and verification of the results indicates a high orientation accuracy even at low signal levels. The common arc method fills a gap in the wide palette of orientation methods. © 2011 International Union of Crystallography

BIRTH AND DEATH PROJECTIONS USED IN PRESENT STUDENT-TEACHER POPULATION GROWTH MODELS.

ERIC Educational Resources Information Center

OKADA, TETSUO

A BRIEF DESCRIPTION OF THE METHODOLOGY USED IN DYNAMOD II TO PROJECT BIRTHS AND DEATHS IS PRESENTED. THE COMPUTATION OF DEATH RATES FOLLOWED THE METHOD USED BY THE DEPARTMENT OF HEALTH, EDUCATION AND WELFARE, MORTALITY DIVISION--DEATH RATE FOR AGE INTERVAL I THROUGH J EQUALS SUMMATION OF NUMBER OF DEATHS AT AGES I THROUGH J/SUMMATION OF POPULATION…

On the Equivalence of the Summation and Transfer-Matrix Methods in Wave Propagation through Multilayers of Lossless and Lossy Media

ERIC Educational Resources Information Center

Pereyra, Pedro; Robledo-Martinez, Arturo

2009-01-01

We explicitly show that the well-known transmission and reflection amplitudes of planar slabs, obtained via an algebraic summation of Fresnel amplitudes, are completely equivalent to those obtained from transfer matrices in the scattering approach. This equivalence makes the finite periodic systems theory a powerful alternative to the cumbersome…

Head Shadow, Squelch, and Summation Effects with an Energetic or Informational Masker in Bilateral and Bimodal CI Users

ERIC Educational Resources Information Center

Pyschny, Verena; Landwehr, Markus; Hahn, Moritz; Lang-Roth, Ruth; Walger, Martin; Meister, Hartmut

2014-01-01

Purpose: The objective of the study was to investigate the influence of noise (energetic) and speech (energetic plus informational) maskers on the head shadow (HS), squelch (SQ), and binaural summation (SU) effect in bilateral and bimodal cochlear implant (CI) users. Method: Speech recognition was measured in the presence of either a competing…

Digital processing of array seismic recordings

USGS Publications Warehouse

Ryall, Alan; Birtill, John

1962-01-01

This technical letter contains a brief review of the operations which are involved in digital processing of array seismic recordings by the methods of velocity filtering, summation, cross-multiplication and integration, and by combinations of these operations (the "UK Method" and multiple correlation). Examples are presented of analyses by the several techniques on array recordings which were obtained by the U.S. Geological Survey during chemical and nuclear explosions in the western United States. Seismograms are synthesized using actual noise and Pn-signal recordings, such that the signal-to-noise ratio, onset time and velocity of the signal are predetermined for the synthetic record. These records are then analyzed by summation, cross-multiplication, multiple correlation and the UK technique, and the results are compared. For all of the examples presented, analysis by the non-linear techniques of multiple correlation and cross-multiplication of the traces on an array recording are preferred to analyses by the linear operations involved in summation and the UK Method.

Attitudes of affiliate faculty members toward medical student summative evaluation for clinical clerkships: a qualitative analysis.

PubMed

Wang, Karen E; Fitzpatrick, Caroline; George, David; Lane, Lindsey

2012-01-01

Summative evaluation of medical students is a critical component of the educational process. Despite extensive literature on evaluation, few studies have centered on affiliate faculty members' attitudes toward summative evaluation of students, though it has been suggested that these attitudes influence their effectiveness as evaluators. The objective is to examine affiliate faculty members' attitudes toward clinical clerkship evaluation using primarily qualitative research methods. The study used a nonexperimental research design and employed mixed methods. Data were collected through interviews, focus groups, and a questionnaire from 11 affiliate faculty members. Themes emerging from the data fell into three broad categories: (a) factors that influence grading, (b) consequences of negative evaluations, and (c) disconnections in the grading process. The quantitative portion of the study revealed important discrepancies supporting the use of qualitative methods. The study highlights faculty members' struggles with the evaluative process and emphasizes the need for improvements in evaluation tools and faculty development.

Military Periodicals.

DTIC Science & Technology

1983-05-01

4401 Vine Grove Road Fort Knox, Kentucky 40121 Telephone: (502) 942-8624 Editor-in-Chief: MAJ C. R. Steiner , Jr. $10.00 Army (M) Association...Wehrkunde) Verlag Europaische Wehrkunde Gmb H Herzog- Rudolf -Str. 1 8000 Munich 22 West Germany Telephone: (089) 293883 Editor: Ewald Heinrich von

Providing Formative Feedback From a Summative Computer-aided Assessment

PubMed Central

Sewell, Robert D. E.

2007-01-01

Objectives To examine the effectiveness of providing formative feedback for summative computer-aided assessment. Design Two groups of first-year undergraduate life science students in pharmacy and neuroscience who were studying an e-learning package in a common pharmacology module were presented with a computer-based summative assessment. A sheet with individualized feedback derived from each of the 5 results sections of the assessment was provided to each student. Students were asked via a questionnaire to evaluate the form and method of feedback. Assessment The students were able to reflect on their performance and use the feedback provided to guide their future study or revision. There was no significant difference between the responses from pharmacy and neuroscience students. Students' responses on the questionnaire indicated a generally positive reaction to this form of feedback. Conclusions Findings suggest that additional formative assessment conveyed by this style and method would be appreciated and valued by students. PMID:17533442

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.

PubMed

Lagardère, Louis; Lipparini, Filippo; Polack, Étienne; Stamm, Benjamin; Cancès, Éric; Schnieders, Michael; Ren, Pengyu; Maday, Yvon; Piquemal, Jean-Philip

2014-02-28

In this paper, we present a scalable and efficient implementation of point dipole-based polarizable force fields for molecular dynamics (MD) simulations with periodic boundary conditions (PBC). The Smooth Particle-Mesh Ewald technique is combined with two optimal iterative strategies, namely, a preconditioned conjugate gradient solver and a Jacobi solver in conjunction with the Direct Inversion in the Iterative Subspace for convergence acceleration, to solve the polarization equations. We show that both solvers exhibit very good parallel performances and overall very competitive timings in an energy-force computation needed to perform a MD step. Various tests on large systems are provided in the context of the polarizable AMOEBA force field as implemented in the newly developed Tinker-HP package which is the first implementation for a polarizable model making large scale experiments for massively parallel PBC point dipole models possible. We show that using a large number of cores offers a significant acceleration of the overall process involving the iterative methods within the context of spme and a noticeable improvement of the memory management giving access to very large systems (hundreds of thousands of atoms) as the algorithm naturally distributes the data on different cores. Coupled with advanced MD techniques, gains ranging from 2 to 3 orders of magnitude in time are now possible compared to non-optimized, sequential implementations giving new directions for polarizable molecular dynamics in periodic boundary conditions using massively parallel implementations.

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald

PubMed Central

Lagardère, Louis; Lipparini, Filippo; Polack, Étienne; Stamm, Benjamin; Cancès, Éric; Schnieders, Michael; Ren, Pengyu; Maday, Yvon; Piquemal, Jean-Philip

2015-01-01

In this paper, we present a scalable and efficient implementation of point dipole-based polarizable force fields for molecular dynamics (MD) simulations with periodic boundary conditions (PBC). The Smooth Particle-Mesh Ewald technique is combined with two optimal iterative strategies, namely, a preconditioned conjugate gradient solver and a Jacobi solver in conjunction with the Direct Inversion in the Iterative Subspace for convergence acceleration, to solve the polarization equations. We show that both solvers exhibit very good parallel performances and overall very competitive timings in an energy-force computation needed to perform a MD step. Various tests on large systems are provided in the context of the polarizable AMOEBA force field as implemented in the newly developed Tinker-HP package which is the first implementation for a polarizable model making large scale experiments for massively parallel PBC point dipole models possible. We show that using a large number of cores offers a significant acceleration of the overall process involving the iterative methods within the context of spme and a noticeable improvement of the memory management giving access to very large systems (hundreds of thousands of atoms) as the algorithm naturally distributes the data on different cores. Coupled with advanced MD techniques, gains ranging from 2 to 3 orders of magnitude in time are now possible compared to non-optimized, sequential implementations giving new directions for polarizable molecular dynamics in periodic boundary conditions using massively parallel implementations. PMID:26512230

Outside opportunities and costs incurred by others.

PubMed

Roes, Frans L

2007-07-21

Descriptions of interactions between ants and their 'guests' serve to illustrate the thesis that Ewald's theory of the 'evolution of virulence' not only applies to interactions between micro-organisms causing infectious diseases and their hosts, but also to interactions between individuals belonging to differing species. For instance, the prediction is put forward and discussed that guests of army ants are, relative to guests of other species of ants, more often parasitic. A key variable in Ewald's theory is 'transmissibility'. It shows some resemblance to similar variables used in micro-economic theory and in Emerson's sociological Power-Dependence Relations theory. In this article, this variable is called 'outside opportunities'. In an A-B relation, an outside opportunity for A is anything which constitutes an alternative to what B can provide. It is concluded that in A-B interactions, the more outside opportunities are available to A, the more costs are incurred by B. Differences and similarities between this idea and Game Theory are discussed.

Seeing visual word forms: spatial summation, eccentricity and spatial configuration.

PubMed

Kao, Chien-Hui; Chen, Chien-Chung

2012-06-01

We investigated observers' performance in detecting and discriminating visual word forms as a function of target size and retinal eccentricity. The contrast threshold of visual words was measured with a spatial two-alternative forced-choice paradigm and a PSI adaptive method. The observers were to indicate which of two sides contained a stimulus in the detection task, and which contained a real character (as opposed to a pseudo- or non-character) in the discrimination task. When the target size was sufficiently small, the detection threshold of a character decreased as its size increased, with a slope of -1/2 on log-log coordinates, up to a critical size at all eccentricities and for all stimulus types. The discrimination threshold decreased with target size with a slope of -1 up to a critical size that was dependent on stimulus type and eccentricity. Beyond that size, the threshold decreased with a slope of -1/2 on log-log coordinates before leveling out. The data was well fit by a spatial summation model that contains local receptive fields (RFs) and a summation across these filters within an attention window. Our result implies that detection is mediated by local RFs smaller than any tested stimuli and thus detection performance is dominated by summation across receptive fields. On the other hand, discrimination is dominated by a summation within a local RF in the fovea but a cross RF summation in the periphery. Copyright © 2012 Elsevier Ltd. All rights reserved.

Group in-course assessment promotes cooperative learning and increases performance.

PubMed

Pratten, Margaret K; Merrick, Deborah; Burr, Steven A

2014-01-01

The authors describe and evaluate a method to motivate medical students to maximize the effectiveness of dissection opportunities by using In-Course-Assessments (ICAs) to encourage teamwork. A student's final mark was derived by combining the group dissection mark, group mark for questions, and their individual question mark. An analysis of the impact of the ICA was performed by comparing end of module practical summative marks in student cohorts who had, or had not, participated in the ICAs. Summative marks were compared by two-way ANOVA followed by Dunnets test, or by repeated measures ANOVA, as appropriate. A cohort of medical students was selected that had experienced both practical classes without (year one) and with the new ICA structure (year two). Comparison of summative year one and year two marks illustrated an increased improvement in year two performance in this cohort. A significant increase was also noted when comparing this cohort with five preceding year two cohorts who had not experienced the ICAs (P <0.0001). To ensure that variation in the practical summative examination was not impacting on the data, a comparison was made between three cohorts who had performed the same summative examination. Results show that students who had undertook weekly ICAs showed significantly improved summative marks, compared with those who did not (P <0.0001). This approach to ICA promotes engagement with learning resources in an active, team-based, cooperative learning environment. © 2013 American Association of Anatomists.

Structural, thermodynamic, and electrical properties of polar fluids and ionic solutions on a hypersphere: Results of simulations

NASA Astrophysics Data System (ADS)

Caillol, J. M.; Levesque, D.

1992-01-01

The reliability and the efficiency of a new method suitable for the simulations of dielectric fluids and ionic solutions is established by numerical computations. The efficiency depends on the use of a simulation cell which is the surface of a four-dimensional sphere. The reliability originates from a charge-charge potential solution of the Poisson equation in this confining volume. The computation time, for systems of a few hundred molecules, is reduced by a factor of 2 or 3 compared to this of a simulation performed in a cubic volume with periodic boundary conditions and the Ewald charge-charge potential.

Thin Film Evaporation Model with Retarded Van Der Waals Interaction (Postprint)

DTIC Science & Technology

2013-11-01

Waals interaction. The retarded van der Waals interaction is derived from Hamaker theory, the summation of retarded pair potentials for all molecules...interaction is derived from Hamaker theory, the summation of retarded pair potentials for all molecules for a given geometry. When combined, the governing...interaction force is the negative derivative with respect to distance of the interaction energy. The method due to Hamaker essentially sums all pair

Summative assessment of 5th year medical students’ clinical reasoning by script concordance test: requirements and challenges

PubMed Central

2012-01-01

Background The Script Concordance Test (SCT) has not been reported in summative assessment of students across the multiple domains of a medical curriculum. We report the steps used to build a test for summative assessment in a medical curriculum. Methods A 51 case, 158-question, multidisciplinary paper was constructed to assess clinical reasoning in 5th-year. 10–16 experts in each of 7 discipline-based reference panels answered questions on-line. A multidisciplinary group considered reference panel data and data from a volunteer group of 6th Years, who sat the same test, to determine the passing score for the 5th Years. Results The mean (SD) scores were 63.6 (7.6) and 68.6 (4.8) for the 6th Year (n = 23, alpha = 0.78) and and 5th Year (n = 132, alpha =0.62) groups (p < 0.05), respectively. The passing score was set at 4 SD from the expert mean. Four students failed. Conclusions The SCT may be a useful method to assess clinical reasoning in medical students in multidisciplinary summative assessments. Substantial investment in training of faculty and students and in the development of questions is required. PMID:22571351

Fast summation of divergent series and resurgent transseries from Meijer-G approximants

NASA Astrophysics Data System (ADS)

Mera, Héctor; Pedersen, Thomas G.; Nikolić, Branislav K.

2018-05-01

We develop a resummation approach based on Meijer-G functions and apply it to approximate the Borel sum of divergent series and the Borel-Écalle sum of resurgent transseries in quantum mechanics and quantum field theory (QFT). The proposed method is shown to vastly outperform the conventional Borel-Padé and Borel-Padé-Écalle summation methods. The resulting Meijer-G approximants are easily parametrized by means of a hypergeometric ansatz and can be thought of as a generalization to arbitrary order of the Borel-hypergeometric method [Mera et al., Phys. Rev. Lett. 115, 143001 (2015), 10.1103/PhysRevLett.115.143001]. Here we demonstrate the accuracy of this technique in various examples from quantum mechanics and QFT, traditionally employed as benchmark models for resummation, such as zero-dimensional ϕ4 theory; the quartic anharmonic oscillator; the calculation of critical exponents for the N -vector model; ϕ4 with degenerate minima; self-interacting QFT in zero dimensions; and the summation of one- and two-instanton contributions in the quantum-mechanical double-well problem.

Dimensional transitions in thermodynamic properties of ideal Maxwell-Boltzmann gases

NASA Astrophysics Data System (ADS)

Aydin, Alhun; Sisman, Altug

2015-04-01

An ideal Maxwell-Boltzmann gas confined in various rectangular nanodomains is considered under quantum size effects. Thermodynamic quantities are calculated from their relations with the partition function, which consists of triple infinite summations over momentum states in each direction. To obtain analytical expressions, summations are converted to integrals for macrosystems by a continuum approximation, which fails at the nanoscale. To avoid both the numerical calculation of summations and the failure of their integral approximations at the nanoscale, a method which gives an analytical expression for a single particle partition function (SPPF) is proposed. It is shown that a dimensional transition in momentum space occurs at a certain magnitude of confinement. Therefore, to represent the SPPF by lower-dimensional analytical expressions becomes possible, rather than numerical calculation of summations. Considering rectangular domains with different aspect ratios, a comparison of the results of derived expressions with those of summation forms of the SPPF is made. It is shown that analytical expressions for the SPPF give very precise results with maximum relative errors of around 1%, 2% and 3% at exactly the transition point for single, double and triple transitions, respectively. Based on dimensional transitions, expressions for free energy, entropy, internal energy, chemical potential, heat capacity and pressure are given analytically valid for any scale.

Characteristics of temporal summation of second pain sensations elicited by brief contact of glabrous skin by a preheated thermode.

PubMed

Vierck, C J; Cannon, R L; Fry, G; Maixner, W; Whitsel, B L

1997-08-01

Temporal summation of sensory intensity was investigated in normal subjects using novel methods of thermal stimulation. A Peltier thermode was heated and then applied in a series of brief (700 ms) contacts to different sites on the glabrous skin of either hand. Repetitive contacts on the thenar or hypothenar eminence, at interstimulus intervals (ISIs) of 3 s, progressively increased the perceived intensity of a thermal sensation that followed each contact at an onset latency > 2 s. Temporal summation of these delayed (late) sensations was proportional to thermode temperature over a range of 45-53 degrees C, progressing from a nonpainful level (warmth) to painful sensations that could be rated as very strong after 10 contacts. Short-latency pain sensations rarely were evoked by such stimuli and never attained levels substantially above pain threshold for the sequences and temperatures presented. Temporal summation produced by brief contacts was greater in rate and amount than increases in sensory intensity resulting from repetitive ramping to the same temperature by a thermode in constant contact with the skin. Variation of the interval between contacts revealed a dependence of sensory intensity on interstimulus interval that is similar to physiological demonstrations of windup, where increasing frequencies of spike train activity are evoked from spinal neurons by repetitive activation of unmyelinated nociceptors. However, substantial summation at repetition rates of > or = 0.33 Hz was observed for temperatures that produced only late sensations of warmth when presented at frequencies < 0.16 Hz. Measurements of subepidermal skin temperature from anesthetized monkeys revealed different time courses for storage and dissipation of heat by the skin than for temporal summation and decay of sensory intensity for the human subjects. For example, negligible heat loss occurred during a 6-s interval between two trials of 10 contacts at 0.33 Hz, but ratings of sensory magnitude decreased from very strong levels of pain to sensations of warmth during the same interval. Evidence that temporal summation of sensory intensity during series of brief contacts relies on central integration, rather than a sensitization of peripheral receptors, was obtained using two approaches. In the first, a moderate degree of temporal summation was observed during alternating stimulation of adjacent but nonoverlapping skin sites at 0.33 Hz. Second, temporal summation was significantly attenuated by prior administration of dextromethorphan, a N-methyl-D-aspartate receptor antagonist.

Using a fuzzy comprehensive evaluation method to determine product usability: A test case

PubMed Central

Zhou, Ronggang; Chan, Alan H. S.

2016-01-01

BACKGROUND: In order to take into account the inherent uncertainties during product usability evaluation, Zhou and Chan [1] proposed a comprehensive method of usability evaluation for products by combining the analytic hierarchy process (AHP) and fuzzy evaluation methods for synthesizing performance data and subjective response data. This method was designed to provide an integrated framework combining the inevitable vague judgments from the multiple stages of the product evaluation process. OBJECTIVE AND METHODS: In order to illustrate the effectiveness of the model, this study used a summative usability test case to assess the application and strength of the general fuzzy usability framework. To test the proposed fuzzy usability evaluation framework [1], a standard summative usability test was conducted to benchmark the overall usability of a specific network management software. Based on the test data, the fuzzy method was applied to incorporate both the usability scores and uncertainties involved in the multiple components of the evaluation. Then, with Monte Carlo simulation procedures, confidence intervals were used to compare the reliabilities among the fuzzy approach and two typical conventional methods combining metrics based on percentages. RESULTS AND CONCLUSIONS: This case study showed that the fuzzy evaluation technique can be applied successfully for combining summative usability testing data to achieve an overall usability quality for the network software evaluated. Greater differences of confidence interval widths between the method of averaging equally percentage and weighted evaluation method, including the method of weighted percentage averages, verified the strength of the fuzzy method. PMID:28035942

Using a fuzzy comprehensive evaluation method to determine product usability: A test case.

PubMed

Zhou, Ronggang; Chan, Alan H S

2017-01-01

In order to take into account the inherent uncertainties during product usability evaluation, Zhou and Chan [1] proposed a comprehensive method of usability evaluation for products by combining the analytic hierarchy process (AHP) and fuzzy evaluation methods for synthesizing performance data and subjective response data. This method was designed to provide an integrated framework combining the inevitable vague judgments from the multiple stages of the product evaluation process. In order to illustrate the effectiveness of the model, this study used a summative usability test case to assess the application and strength of the general fuzzy usability framework. To test the proposed fuzzy usability evaluation framework [1], a standard summative usability test was conducted to benchmark the overall usability of a specific network management software. Based on the test data, the fuzzy method was applied to incorporate both the usability scores and uncertainties involved in the multiple components of the evaluation. Then, with Monte Carlo simulation procedures, confidence intervals were used to compare the reliabilities among the fuzzy approach and two typical conventional methods combining metrics based on percentages. This case study showed that the fuzzy evaluation technique can be applied successfully for combining summative usability testing data to achieve an overall usability quality for the network software evaluated. Greater differences of confidence interval widths between the method of averaging equally percentage and weighted evaluation method, including the method of weighted percentage averages, verified the strength of the fuzzy method.

Odor detection of mixtures of homologous carboxylic acids and coffee aroma compounds by humans.

PubMed

Miyazawa, Toshio; Gallagher, Michele; Preti, George; Wise, Paul M

2009-11-11

Mixture summation among homologous carboxylic acids, that is, the relationship between detection probabilities for mixtures and detection probabilities for their unmixed components, varies with similarity in carbon-chain length. The current study examined detection of acetic, butyric, hexanoic, and octanoic acids mixed with three other model odorants that differ greatly from the acids in both structure and odor character, namely, 2-hydroxy-3-methylcyclopent-2-en-1-one, furan-2-ylmethanethiol, and (3-methyl-3-sulfanylbutyl) acetate. Psychometric functions were measured for both single compounds and binary mixtures (2 of 5, forced-choice method). An air dilution olfactometer delivered stimuli, with vapor-phase calibration using gas chromatography-mass spectrometry. Across the three odorants that differed from the acids, acetic and butyric acid showed approximately additive (or perhaps even supra-additive) summation at low perithreshold concentrations, but subadditive interactions at high perithreshold concentrations. In contrast, the medium-chain acids showed subadditive interactions across a wide range of concentrations. Thus, carbon-chain length appears to influence not only summation with other carboxylic acids but also summation with at least some unrelated compounds.

Evaluation of Several Approximate Methods for Calculating the Symmetrical Bending-Moment Response of Flexible Airplanes to Isotropic Atmospheric Turbulence

NASA Technical Reports Server (NTRS)

Bennett, Floyd V.; Yntema, Robert T.

1959-01-01

Several approximate procedures for calculating the bending-moment response of flexible airplanes to continuous isotropic turbulence are presented and evaluated. The modal methods (the mode-displacement and force-summation methods) and a matrix method (segmented-wing method) are considered. These approximate procedures are applied to a simplified airplane for which an exact solution to the equation of motion can be obtained. The simplified airplane consists of a uniform beam with a concentrated fuselage mass at the center. Airplane motions are limited to vertical rigid-body translation and symmetrical wing bending deflections. Output power spectra of wing bending moments based on the exact transfer-function solutions are used as a basis for the evaluation of the approximate methods. It is shown that the force-summation and the matrix methods give satisfactory accuracy and that the mode-displacement method gives unsatisfactory accuracy.

Response spectra analysis of the modal summation technique verified by observed seismometer and accelerometer waveform data of the M6.5 Pidie Jaya Earthquake

NASA Astrophysics Data System (ADS)

Irwandi; Rusydy, Ibnu; Muksin, Umar; Rudyanto, Ariska; Daryono

2018-05-01

Wave vibration confined in the boundary will produce stationary wave solution in discrete states called modes. There are many physics applications related to modal solutions such as air column resonance, string vibration, and emission spectrum of the atomic Hydrogen. Naturally, energy is distributed in several modes so that the complete calculation is obtained from the sum of the whole modes called modal summation. The modal summation technique was applied to simulate the surface wave propagation above crustal structure of the earth. The method is computational because it uses 1D structural model which is not necessary to calculate the overall wave propagation. The simulation results of the magnitude 6.5 Pidie Jaya earthquake show the response spectral of the Summation Technique has a good correlation to the observed seismometer and accelerometer waveform data, especially at the KCSI (Kotacane) station. On the other hand, at the LASI (Langsa) station shows the modal simulation result of response is relatively lower than observation. The lower value of the reaction spectral estimation is obtained because the station is located in the thick sedimentary basin causing the amplification effect. This is the limitation of modal summation technique, and therefore it should be combined with different finite simulation on the 2D local structural model of the basin.

Relationship Between Binocular Summation and Stereoacuity After Strabismus Surgery

PubMed Central

KATTAN, Jaffer M.; VELEZ, Federico G.; DEMER, Joseph L.

2016-01-01

Purpose To describe the relationship between binocular summation and stereoacuity after strabismus surgery. Design Prospective Case Series Methods Setting Stein Eye institute, University of California Los Angeles Patient Population Pediatric strabismic patients who underwent strabismus surgery between 2010 and 2015. Observation Procedures Early Treatment Diabetic Retinopathy Study visual acuity, Sloan low-contrast acuity (LCA, 2.5% and 1.25%) and Randot stereoacuity 2 months following surgical correction of strabismus. Main Outcome Measures The relationship between binocular summation, calculated as the difference between the binocular visual acuity score and that of the better eye, and stereoacuity. Results A total of 130 post-operative strabismic patients were studied. The relationship between binocular summation and stereoacuity was studied by Spearman correlation. There were significant correlations between BiS for 2.5% LCA with near and distance stereoacuity (p=0.006 and 0.009). BiS for 1.25% LCA was also significantly correlated with near stereoacuity (p=0.04). Near stereoacuity and BiS for 2.5% and 1.25% LCA were significantly dependent (Pearson Chi Squared, p=0.006 and p=0.026). Patients with stereoacuity demonstrated significantly more BiS in 2.5% LCA of 2.7 (p=0.022) and 3.1 (p=0.014) letters than did those without near or distance stereoacuity, respectively. Conclusions These findings demonstrate that stereopsis and binocular summation are significantly correlated in patients who have undergone surgical correction of strabismus. PMID:26921805

A program for calculating load coefficient matrices utilizing the force summation method, L218 (LOADS). Volume 2: Supplemental system design and maintenance document

NASA Technical Reports Server (NTRS)

Anderson, L. R.; Miller, R. D.

1979-01-01

The LOADS computer program L218 which calculates dynamic load coefficient matrices utilizing the force summation method is described. The load equations are derived for a flight vehicle in straight and level flight and excited by gusts and/or control motions. In addition, sensor equations are calculated for use with an active control system. The load coefficient matrices are calculated for the following types of loads: (1) translational and rotational accelerations, velocities, and displacements; (2) panel aerodynamic forces; (3) net panel forces; and (4) shears, bending moments, and torsions.

[Application of exponential smoothing method in prediction and warning of epidemic mumps].

PubMed

Shi, Yun-ping; Ma, Jia-qi

2010-06-01

To analyze the daily data of epidemic Mumps in a province from 2004 to 2008 and set up exponential smoothing model for the prediction. To predict and warn the epidemic mumps in 2008 through calculating 7-day moving summation and removing the effect of weekends to the data of daily reported mumps cases during 2005-2008 and exponential summation to the data from 2005 to 2007. The performance of Holt-Winters exponential smoothing is good. The result of warning sensitivity was 76.92%, specificity was 83.33%, and timely rate was 80%. It is practicable to use exponential smoothing method to warn against epidemic Mumps.

Annual Pennsylvania Conference on Postsecondary Occupational Education: Programming Postsecondary Occupational Education. (Ninth, Pennsylvania State University, September 28-29, 1977).

ERIC Educational Resources Information Center

Martorana, S. V., Ed.; And Others

This publication contains the text of the main presentations and the highlights of discussion groups from the Ninth Annual Pennsylvania Conference on Postsecondary Occupational Education. The conference theme was "Programming Postsecondary Occupational Education." Ewald Nyquist, the first speaker, delineated the problems faced by…

The order and priority of research and design method application within an assistive technology new product development process: a summative content analysis of 20 case studies.

PubMed

Torrens, George Edward

2018-01-01

Summative content analysis was used to define methods and heuristics from each case study. The review process was in two parts: (1) A literature review to identify conventional research methods and (2) a summative content analysis of published case studies, based on the identified methods and heuristics to suggest an order and priority of where and when were used. Over 200 research and design methods and design heuristics were identified. From the review of the 20 case studies 42 were identified as being applied. The majority of methods and heuristics were applied in phase two, market choice. There appeared a disparity between the limited numbers of methods frequently used, under 10 within the 20 case studies, when hundreds were available. Implications for Rehabilitation The communication highlights a number of issues that have implication for those involved in assistive technology new product development: •The study defined over 200 well-established research and design methods and design heuristics that are available for use by those who specify and design assistive technology products, which provide a comprehensive reference list for practitioners in the field; •The review within the study suggests only a limited number of research and design methods are regularly used by industrial design focused assistive technology new product developers; and, •Debate is required within the practitioners working in this field to reflect on how a wider range of potentially more effective methods and heuristics may be incorporated into daily working practice.

Structural, thermodynamic, and electrical properties of polar fluids and ionic solutions on a hypersphere: Theoretical aspects

NASA Astrophysics Data System (ADS)

Caillol, J. M.

1992-01-01

We generalize previous work [J. Chem. Phys. 94, 597 (1991)] on an alternative to the Ewald method for the numerical simulations of Coulomb fluids. This new method consists in using as a simulation cell the three-dimensional surface of a four-dimensional sphere, or hypersphere. Here, we consider the case of polar fluids and electrolyte solutions. We derive all the formal expressions which are needed for numerical simulations of such systems. It includes a derivation of the multipolar interactions on a hypersphere, the expansion of the pair-correlation functions on rotational invariants, the expression of the static dielectric constant of a polar liquid, the expressions of the frequency-dependent conductivity and dielectric constant of an ionic solution, and the derivation of the Stillinger-Lovett sum rules for conductive systems.

Exploring the protein folding free energy landscape: coupling replica exchange method with P3ME/RESPA algorithm.

PubMed

Zhou, Ruhong

2004-05-01

A highly parallel replica exchange method (REM) that couples with a newly developed molecular dynamics algorithm particle-particle particle-mesh Ewald (P3ME)/RESPA has been proposed for efficient sampling of protein folding free energy landscape. The algorithm is then applied to two separate protein systems, beta-hairpin and a designed protein Trp-cage. The all-atom OPLSAA force field with an explicit solvent model is used for both protein folding simulations. Up to 64 replicas of solvated protein systems are simulated in parallel over a wide range of temperatures. The combined trajectories in temperature and configurational space allow a replica to overcome free energy barriers present at low temperatures. These large scale simulations reveal detailed results on folding mechanisms, intermediate state structures, thermodynamic properties and the temperature dependences for both protein systems.

Rejecting probability summation for radial frequency patterns, not so Quick!

PubMed

Baldwin, Alex S; Schmidtmann, Gunnar; Kingdom, Frederick A A; Hess, Robert F

2016-05-01

Radial frequency (RF) patterns are used to assess how the visual system processes shape. They are thought to be detected globally. This is supported by studies that have found summation for RF patterns to be greater than what is possible if the parts were being independently detected and performance only then improved with an increasing number of cycles by probability summation between them. However, the model of probability summation employed in these previous studies was based on High Threshold Theory (HTT), rather than Signal Detection Theory (SDT). We conducted rating scale experiments to investigate the receiver operating characteristics. We find these are of the curved form predicted by SDT, rather than the straight lines predicted by HTT. This means that to test probability summation we must use a model based on SDT. We conducted a set of summation experiments finding that thresholds decrease as the number of modulated cycles increases at approximately the same rate as previously found. As this could be consistent with either additive or probability summation, we performed maximum-likelihood fitting of a set of summation models (Matlab code provided in our Supplementary material) and assessed the fits using cross validation. We find we are not able to distinguish whether the responses to the parts of an RF pattern are combined by additive or probability summation, because the predictions are too similar. We present similar results for summation between separate RF patterns, suggesting that the summation process there may be the same as that within a single RF. Copyright © 2016 Elsevier Ltd. All rights reserved.

Suprathreshold contrast summation over area using drifting gratings.

PubMed

McDougall, Thomas J; Dickinson, J Edwin; Badcock, David R

2018-04-01

This study investigated contrast summation over area for moving targets applied to a fixed-size contrast pedestal-a technique originally developed by Meese and Summers (2007) to demonstrate strong spatial summation of contrast for static patterns at suprathreshold contrast levels. Target contrast increments (drifting gratings) were applied to either the entire 20% contrast pedestal (a full fixed-size drifting grating), or in the configuration of a checkerboard pattern in which the target increment was applied to every alternate check region. These checked stimuli are known as "Battenberg patterns" and the sizes of the checks were varied (within a fixed overall area), across conditions, to measure summation behavior. Results showed that sensitivity to an increment covering the full pedestal was significantly higher than that for the Battenberg patterns (areal summation). Two observers showed strong summation across all check sizes (0.71°-3.33°), and for two other observers the summation ratio dropped to levels consistent with probability summation once check size reached 2.00°. Therefore, areal summation with moving targets does operate at high contrast, and is subserved by relatively large receptive fields covering a square area extending up to at least 3.33° × 3.33° for some observers. Previous studies in which the spatial structure of the pedestal and target covaried were unable to demonstrate spatial summation, potentially due to increasing amounts of suppression from gain-control mechanisms which increases as pedestal size increases. This study shows that when this is controlled, by keeping the pedestal the same across all conditions, extensive summation can be demonstrated.

Binaural Loudness Summation in the Hearing Impaired.

ERIC Educational Resources Information Center

Hawkins, David B.; And Others

1987-01-01

Binaural loudness summation was measured using three different paradigms with 10 normally hearing and 20 bilaterally symmetrical high-frequency sensorineural hearing loss subjects. Binaural summation increased with presentation level using the loudness matching procedure, with values in the 6-10 dB range. Summation decreased with level using the…

Perceptions and attitudes of formative assessments in middle-school science classes

NASA Astrophysics Data System (ADS)

Chauncey, Penny Denyse

No Child Left Behind mandates utilizing summative assessment to measure schools' effectiveness. The problem is that summative assessment measures students' knowledge without depth of understanding. The goal of public education, however, is to prepare students to think critically at higher levels. The purpose of this study was to examine any difference between formative assessment incorporated in instruction as opposed to the usual, more summative methods in terms of attitudes and academic achievement of middle-school science students. Maslow's theory emphasizes that individuals must have basic needs met before they can advance to higher levels. Formative assessment enables students to master one level at a time. The research questions focused on whether statistically significant differences existed between classrooms using these two types of assessments on academic tests and an attitude survey. Using a quantitative quasi-experimental control-group design, data were obtained from a sample of 430 middle-school science students in 6 classes. One control and 2 experimental classes were assigned to each teacher. Results of the independent t tests revealed academic achievement was significantly greater for groups that utilized formative assessment. No significant difference in attitudes was noted. Recommendations include incorporating formative assessment results with the summative results. Findings from this study could contribute to positive social change by prompting educational stakeholders to examine local and state policies on curriculum as well as funding based on summative scores alone. Use of formative assessment can lead to improved academic success.

The Atomic Origin of the Reflection Law

ERIC Educational Resources Information Center

Prytz, Kjell

2016-01-01

It will be demonstrated how the reflection law may be derived on an atomic basis using the plane wave approximation together with Huygens' principle. The model utilized is based on the electric dipole character of matter originating from its molecular constituents. This approach is not new but has, since it was first introduced by Ewald and Oseen…

On Top of the World: Chevrolet Television Advertising 1955 to 1965.

ERIC Educational Resources Information Center

Wicks, Jan L.

Through a review of data from the Campbell-Ewald Advertising Agency and its creative director, the Chevrolet car company, and a review of the award-winning television commercials, this paper explores the successful relationship between Chevrolet and that agency from 1955 to 1965. Following an introduction and a list the questions asked about both…

DOE Office of Scientific and Technical Information (OSTI.GOV)

Poplawski, L; Li, T; Chino, J

Purpose: In brachytherapy, structures surrounding the target have the potential to move between treatments and receive unknown dose. Deformable image registration could overcome challenges through dose accumulation. This study uses two possible deformable dose summation techniques and compares the results to point dose summation currently performed in clinic. Methods: Data for ten patients treated with a Syed template was imported into the MIM software (Cleveland, OH). The deformable registration was applied to structures by masking other image data to a single intensity. The registration flow consisted of the following steps: 1) mask CTs so that each of the structures-of-interest hadmore » one unique intensity; 2) perform applicator — based rigid registration; 3) Perform deformable registration; 4) Refine registration by changing local alignments manually; 5) Repeat steps 1 to 3 until desired structure adequately deformed; 5) Transfer each deformed contours to the first CT. The deformed structure accuracy was determined by a dice similarity coefficient (DSC) comparison with the first fraction. Two dose summation techniques were investigated: a deformation and recalculation on the structure; and a dose deformation and accumulation method. Point doses were used as a comparison value. Results: The Syed deformations have DSC ranging from 0.53 to 0.97 and 0.75 and 0.95 for the bladder and rectum, respectively. For the bladder, contour deformation addition ranged from −34.8% to 0.98% and dose deformation accumulation ranged from −35% to 29.3% difference from clinical calculations. For the rectum, contour deformation addition ranged from −5.2% to 16.9% and the dose deformation accumulation ranged from −29.1% to 15.3% change. Conclusion: Deforming dose for summation leads to different volumetric doses than when dose is recalculated on deformed structures, raising concerns about the accuracy of the deformed dose. DSC alone cannot be used to establish the accuracy of a deformation for brachy dose summation purpose.« less

Research and Teaching: Delivery of Summative Assessment Matters for Improving At-Risk Student Learning

ERIC Educational Resources Information Center

Agboola, Oluwaseun Omowunmi; Hiatt, Anna C.

2017-01-01

Summative assessments are customarily used to evaluate ultimate student outcomes and typically occur less frequently during instruction than formative assessments. Few studies have examined how the use of summative assessments may influence student learning among at-risk groups of students. Summative assessments are typically used to evaluate how…

Three-dimensional weight-accumulation algorithm for generating multiple excitation spots in fast optical stimulation

NASA Astrophysics Data System (ADS)

Takiguchi, Yu; Toyoda, Haruyoshi

2017-11-01

We report here an algorithm for calculating a hologram to be employed in a high-access speed microscope for observing sensory-driven synaptic activity across all inputs to single living neurons in an intact cerebral cortex. The system is based on holographic multi-beam generation using a two-dimensional phase-only spatial light modulator to excite multiple locations in three dimensions with a single hologram. The hologram was calculated with a three-dimensional weighted iterative Fourier transform method using the Ewald sphere restriction to increase the calculation speed. Our algorithm achieved good uniformity of three dimensionally generated excitation spots; the standard deviation of the spot intensities was reduced by a factor of two compared with a conventional algorithm.

Three-dimensional weight-accumulation algorithm for generating multiple excitation spots in fast optical stimulation

NASA Astrophysics Data System (ADS)

Takiguchi, Yu; Toyoda, Haruyoshi

2018-06-01

We report here an algorithm for calculating a hologram to be employed in a high-access speed microscope for observing sensory-driven synaptic activity across all inputs to single living neurons in an intact cerebral cortex. The system is based on holographic multi-beam generation using a two-dimensional phase-only spatial light modulator to excite multiple locations in three dimensions with a single hologram. The hologram was calculated with a three-dimensional weighted iterative Fourier transform method using the Ewald sphere restriction to increase the calculation speed. Our algorithm achieved good uniformity of three dimensionally generated excitation spots; the standard deviation of the spot intensities was reduced by a factor of two compared with a conventional algorithm.

3D RISM theory with fast reciprocal-space electrostatics.

PubMed

Heil, Jochen; Kast, Stefan M

2015-03-21

The calculation of electrostatic solute-solvent interactions in 3D RISM ("three-dimensional reference interaction site model") integral equation theory is recast in a form that allows for a computational treatment analogous to the "particle-mesh Ewald" formalism as used for molecular simulations. In addition, relations that connect 3D RISM correlation functions and interaction potentials with thermodynamic quantities such as the chemical potential and average solute-solvent interaction energy are reformulated in a way that calculations of expensive real-space electrostatic terms on the 3D grid are completely avoided. These methodical enhancements allow for both, a significant speedup particularly for large solute systems and a smoother convergence of predicted thermodynamic quantities with respect to box size, as illustrated for several benchmark systems.

A combined method to calculate co-seismic displacements through strong motion acceleration baseline correction

NASA Astrophysics Data System (ADS)

Zhan, W.; Sun, Y.

2015-12-01

High frequency strong motion data, especially near field acceleration data, have been recorded widely through different observation station systems among the world. Due to tilting and a lot other reasons, recordings from these seismometers usually have baseline drift problems when big earthquake happens. It is hard to obtain a reasonable and precision co-seismic displacement through simply double integration. Here presents a combined method using wavelet transform and several simple liner procedures. Owning to the lack of dense high rate GNSS data in most of region of the world, we did not contain GNSS data in this method first but consider it as an evaluating mark of our results. This semi-automatic method unpacks a raw signal into two portions, a summation of high ranks and a low ranks summation using a cubic B-spline wavelet decomposition procedure. Independent liner treatments are processed against these two summations, which are then composed together to recover useable and reasonable result. We use data of 2008 Wenchuan earthquake and choose stations with a near GPS recording to validate this method. Nearly all of them have compatible co-seismic displacements when compared with GPS stations or field survey. Since seismometer stations and GNSS stations from observation systems in China are sometimes quite far from each other, we also test this method with some other earthquakes (1999 Chi-Chi earthquake and 2011 Tohoku earthquake). And for 2011 Tohoku earthquake, we will introduce GPS recordings to this combined method since the existence of a dense GNSS systems in Japan.

Influences of gender role and anxiety on sex differences in temporal summation of pain.

PubMed

Robinson, Michael E; Wise, Emily A; Gagnon, Christine; Fillingim, Roger B; Price, Donald D

2004-03-01

Previous research has consistently shown moderate to large differences between pain reports of men and women undergoing experimental pain testing. These differences have been shown for a variety of types of stimulation. However, only recently have sex differences been demonstrated for temporal summation of second pain. This study examined sex differences in response to temporal summation of second pain elicited by thermal stimulation of the skin. The relative influences of state anxiety and gender role expectations on temporal summation were investigated. Asymptomatic undergraduates (37 women and 30 men) underwent thermal testing of the thenar surface of the hand in a temporal summation protocol. Our results replicated those of Fillingim et al indicating that women showed increased temporal summation compared to men. We extended those findings to demonstrate that temporal summation is influenced by anxiety and gender role stereotypes about pain responding. When anxiety and gender role stereotypes are taken into account, sex is no longer a significant predictor of temporal summation. These findings highlight the contribution of social learning factors in the differences between sexes' pain perception. Results of this study demonstrate that psychosocial variables influence pain mechanisms. Temporal summation was related to gender role expectations of pain and anxiety. These variables explain a significant portion of the differences between men and women's pain processing, and may be related to differences in clinical presentation.

Blending Formative and Summative Assessment in a Capstone Subject: "It's Not Your Tools, It's How You Use Them"

ERIC Educational Resources Information Center

Houston, Don; Thompson, James N.

2017-01-01

Discussions about the relationships between formative and summative assessment have come full circle after decades of debate. For some time formative assessment with its emphasis on feedback to students was promoted as better practice than traditional summative assessment. Summative assessment practices were broadly criticised as distanced from…

"I Forgot I Wasn't Saving the World": the Use of Formative and Summative Assessment in Instructional Video Games for Undergraduate Biology

NASA Astrophysics Data System (ADS)

Lookadoo, Kathryn L.; Bostwick, Eryn N.; Ralston, Ryan; Elizondo, Francisco Javier; Wilson, Scott; Shaw, Tarren J.; Jensen, Matthew L.

2017-12-01

This study examined the role of formative and summative assessment in instructional video games on student learning and engagement. A 2 (formative feedback: present vs absent) × 2 (summative feedback: present vs absent) factorial design with an offset control (recorded lecture) was conducted to explore the impacts of assessment in video games. A total of 172 undergraduates were randomly assigned to one of four instructional video game conditions or the control. Results found that knowledge significantly increased from the pretest for players in all game conditions. Participants in summative assessment conditions learned more than players without summative assessment. In terms of engagement outcomes, formative assessment conditions did not significantly produce better learning engagement outcomes than conditions without formative assessment. However, summative assessment conditions were associated with higher temporal disassociation than non-summative conditions. Implications for future instructional video game development and testing are discussed in the paper.

First-principles calculations of shear moduli for Monte Carlo-simulated Coulomb solids

NASA Technical Reports Server (NTRS)

Ogata, Shuji; Ichimaru, Setsuo

1990-01-01

The paper presents a first-principles study of the shear modulus tensor for perfect and imperfect Coulomb solids. Allowance is made for the effects of thermal fluctuations for temperatures up to the melting conditions. The present theory treats the cases of the long-range Coulomb interaction, where volume fluctuations should be avoided in the Ewald sums.

Discovery and development of x-ray diffraction

NASA Astrophysics Data System (ADS)

Jeong, Yeuncheol; Yin, Ming; Datta, Timir

2013-03-01

In 1912 Max Laue at University of Munich reasoned x-rays to be short wavelength electromagnetic waves and figured interference would occur when scattered off crystals. Arnold Sommerfeld, W. Wien, Ewald and others, raised objections to Laue's idea, but soon Walter Friedrich succeeded in recording x-ray interference patterns off copper sulfate crystals. But the Laue-Ewald's 3-dimensional formula predicted excess spots. Fewer spots were observed. William Lawrence Bragg then 22 year old studying at Cambridge University heard the Munich results from father William Henry Brag, physics professor at Univ of Leeds. Lawrence figured the spots are 2-d interference of x-ray wavelets reflecting off successive atomic planes and derived a simple eponymous equation, the Bragg equation d*sin(theta) = n*lamda. 1913 onward the Braggs dominated the crystallography. Max Laue was awarded the physics Nobel in 1914 and the Braggs shared the same in 1915. Starting with Rontgen's first ever prize in 1901, the importance of x-ray techniques is evident from the four out of a total 16 physics Nobels between 1901-1917. We will outline the historical back ground and importance of x-ray diffraction giving rise to techniques that even in 2013, remain work horses in laboratories all over the globe.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sonzogni, A. A.; McCutchan, E. A.; Johnson, T. D.

Fission yields form an integral part of the prediction of antineutrino spectra generated by nuclear reactors, but little attention has been paid to the quality and reliability of the data used in current calculations. Following a critical review of the thermal and fast ENDF/B-VII.1 235U fission yields, deficiencies are identified and improved yields are obtained, based on corrections of erroneous yields, consistency between decay and fission yield data, and updated isomeric ratios. These corrected yields are used to calculate antineutrino spectra using the summation method. An anomalous value for the thermal fission yield of 86Ge generates an excess of antineutrinosmore » at 5–7 MeV, a feature which is no longer present when the corrected yields are used. Thermal spectra calculated with two distinct fission yield libraries (corrected ENDF/B and JEFF) differ by up to 6% in the 0–7 MeV energy window, allowing for a basic estimate of the uncertainty involved in the fission yield component of summation calculations. Lastly, the fast neutron antineutrino spectrum is calculated, which at the moment can only be obtained with the summation method and may be relevant for short baseline reactor experiments using highly enriched uranium fuel.« less

A fast summation method for oscillatory lattice sums

NASA Astrophysics Data System (ADS)

Denlinger, Ryan; Gimbutas, Zydrunas; Greengard, Leslie; Rokhlin, Vladimir

2017-02-01

We present a fast summation method for lattice sums of the type which arise when solving wave scattering problems with periodic boundary conditions. While there are a variety of effective algorithms in the literature for such calculations, the approach presented here is new and leads to a rigorous analysis of Wood's anomalies. These arise when illuminating a grating at specific combinations of the angle of incidence and the frequency of the wave, for which the lattice sums diverge. They were discovered by Wood in 1902 as singularities in the spectral response. The primary tools in our approach are the Euler-Maclaurin formula and a steepest descent argument. The resulting algorithm has super-algebraic convergence and requires only milliseconds of CPU time.

Reflections on Academics' Assessment Literacy

ERIC Educational Resources Information Center

Lees, Rebecca; Anderson, Deborah

2015-01-01

This small-scale, mixed-methods study aims to investigate academics' understanding of formative and summative assessment methods and how assessment literacy impacts on their teaching methods. Six semi-structured interviews and a scrutiny of assessments provided the data and results suggest that while these academics understand summative…

Revisiting and Extending Interface Penalties for Multi-Domain Summation-by-Parts Operators

NASA Technical Reports Server (NTRS)

Carpenter, Mark H.; Nordstrom, Jan; Gottlieb, David

2007-01-01

General interface coupling conditions are presented for multi-domain collocation methods, which satisfy the summation-by-parts (SBP) spatial discretization convention. The combined interior/interface operators are proven to be L2 stable, pointwise stable, and conservative, while maintaining the underlying accuracy of the interior SBP operator. The new interface conditions resemble (and were motivated by) those used in the discontinuous Galerkin finite element community, and maintain many of the same properties. Extensive validation studies are presented using two classes of high-order SBP operators: 1) central finite difference, and 2) Legendre spectral collocation.

Visual summation in night-flying sweat bees: a theoretical study.

PubMed

Theobald, Jamie Carroll; Greiner, Birgit; Wcislo, William T; Warrant, Eric J

2006-07-01

Bees are predominantly diurnal; only a few groups fly at night. An evolutionary limitation that bees must overcome to inhabit dim environments is their eye type: bees possess apposition compound eyes, which are poorly suited to vision in dim light. Here, we theoretically examine how nocturnal bees Megalopta genalis fly at light levels usually reserved for insects bearing more sensitive superposition eyes. We find that neural summation should greatly increase M. genalis's visual reliability. Predicted spatial summation closely matches the morphology of laminal neurons believed to mediate such summation. Improved reliability costs acuity, but dark adapted bees already suffer optical blurring, and summation further degrades vision only slightly.

Team Objective Structured Bedside Assessment (TOSBA) as formative assessment in undergraduate Obstetrics and Gynaecology: a cohort study.

PubMed

Deane, Richard P; Joyce, Pauline; Murphy, Deirdre J

2015-10-09

Team Objective Structured Bedside Assessment (TOSBA) is a learning approach in which a team of medical students undertake a set of structured clinical tasks with real patients in order to reach a diagnosis and formulate a management plan and receive immediate feedback on their performance from a facilitator. TOSBA was introduced as formative assessment to an 8-week undergraduate teaching programme in Obstetrics and Gynaecology (O&G) in 2013/14. Each student completed 5 TOSBA sessions during the rotation. The aim of the study was to evaluate TOSBA as a teaching method to provide formative assessment for medical students during their clinical rotation. The research questions were: Does TOSBA improve clinical, communication and/or reasoning skills? Does TOSBA provide quality feedback? A prospective cohort study was conducted over a full academic year (2013/14). The study used 2 methods to evaluate TOSBA as a teaching method to provide formative assessment: (1) an online survey of TOSBA at the end of the rotation and (2) a comparison of the student performance in TOSBA with their performance in the final summative examination. During the 2013/14 academic year, 157 students completed the O&G programme and the final summative examination . Each student completed the required 5 TOSBA tasks. The response rate to the student survey was 68 % (n = 107/157). Students reported that TOSBA was a beneficial learning experience with a positive impact on clinical, communication and reasoning skills. Students rated the quality of feedback provided by TOSBA as high. Students identified the observation of the performance and feedback of other students within their TOSBA team as key features. High achieving students performed well in both TOSBA and summative assessments. The majority of students who performed poorly in TOSBA subsequently passed the summative assessments (n = 20/21, 95 %). Conversely, the majority of students who failed the summative assessments had satisfactory scores in TOSBA (n = 6/7, 86 %). TOSBA has a positive impact on the clinical, communication and reasoning skills of medical students through the provision of high-quality feedback. The use of structured pre-defined tasks, the observation of the performance and feedback of other students and the use of real patients are key elements of TOSBA. Avoiding student complacency and providing accurate feedback from TOSBA are on-going challenges.

TakeTwo: an indexing algorithm suited to still images with known crystal parameters

PubMed Central

Ginn, Helen Mary; Roedig, Philip; Kuo, Anling; Evans, Gwyndaf; Sauter, Nicholas K.; Ernst, Oliver; Meents, Alke; Mueller-Werkmeister, Henrike; Miller, R. J. Dwayne; Stuart, David Ian

2016-01-01

The indexing methods currently used for serial femtosecond crystallography were originally developed for experiments in which crystals are rotated in the X-ray beam, providing significant three-dimensional information. On the other hand, shots from both X-ray free-electron lasers and serial synchrotron crystallo­graphy experiments are still images, in which the few three-dimensional data available arise only from the curvature of the Ewald sphere. Traditional synchrotron crystallography methods are thus less well suited to still image data processing. Here, a new indexing method is presented with the aim of maximizing information use from a still image given the known unit-cell dimensions and space group. Efficacy for cubic, hexagonal and orthorhombic space groups is shown, and for those showing some evidence of diffraction the indexing rate ranged from 90% (hexagonal space group) to 151% (cubic space group). Here, the indexing rate refers to the number of lattices indexed per image. PMID:27487826

TakeTwo: an indexing algorithm suited to still images with known crystal parameters

DOE PAGES

Ginn, Helen Mary; Roedig, Philip; Kuo, Anling; ...

2016-08-01

The indexing methods currently used for serial femtosecond crystallography were originally developed for experiments in which crystals are rotated in the X-ray beam, providing significant three-dimensional information. On the other hand, shots from both X-ray free-electron lasers and serial synchrotron crystallography experiments are still images, in which the few three-dimensional data available arise only from the curvature of the Ewald sphere. Traditional synchrotron crystallography methods are thus less well suited to still image data processing. Here, a new indexing method is presented with the aim of maximizing information use from a still image given the known unit-cell dimensions and spacemore » group. Efficacy for cubic, hexagonal and orthorhombic space groups is shown, and for those showing some evidence of diffraction the indexing rate ranged from 90% (hexagonal space group) to 151% (cubic space group). Here, the indexing rate refers to the number of lattices indexed per image.« less

Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schulz, Roland; Lindner, Benjamin; Petridis, Loukas

2009-01-01

A strategy is described for a fast all-atom molecular dynamics simulation of multimillion-atom biological systems on massively parallel supercomputers. The strategy is developed using benchmark systems of particular interest to bioenergy research, comprising models of cellulose and lignocellulosic biomass in an aqueous solution. The approach involves using the reaction field (RF) method for the computation of long-range electrostatic interactions, which permits efficient scaling on many thousands of cores. Although the range of applicability of the RF method for biomolecular systems remains to be demonstrated, for the benchmark systems the use of the RF produces molecular dipole moments, Kirkwood G factors,more » other structural properties, and mean-square fluctuations in excellent agreement with those obtained with the commonly used Particle Mesh Ewald method. With RF, three million- and five million atom biological systems scale well up to 30k cores, producing 30 ns/day. Atomistic simulations of very large systems for time scales approaching the microsecond would, therefore, appear now to be within reach.« less

Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer.

PubMed

Schulz, Roland; Lindner, Benjamin; Petridis, Loukas; Smith, Jeremy C

2009-10-13

A strategy is described for a fast all-atom molecular dynamics simulation of multimillion-atom biological systems on massively parallel supercomputers. The strategy is developed using benchmark systems of particular interest to bioenergy research, comprising models of cellulose and lignocellulosic biomass in an aqueous solution. The approach involves using the reaction field (RF) method for the computation of long-range electrostatic interactions, which permits efficient scaling on many thousands of cores. Although the range of applicability of the RF method for biomolecular systems remains to be demonstrated, for the benchmark systems the use of the RF produces molecular dipole moments, Kirkwood G factors, other structural properties, and mean-square fluctuations in excellent agreement with those obtained with the commonly used Particle Mesh Ewald method. With RF, three million- and five million-atom biological systems scale well up to ∼30k cores, producing ∼30 ns/day. Atomistic simulations of very large systems for time scales approaching the microsecond would, therefore, appear now to be within reach.

Near-peer education: a novel teaching program

PubMed Central

Premnath, Daphne

2016-01-01

Objectives This study aims to: 1) Evaluate whether a near-peer program improves perceived OSCE performance; 2) Identify factors motivating students to teach; 3) Evaluate role of near-peer teaching in medical education. Methods A near-peer OSCE teaching program was implemented at Monash University’s Peninsula Clinical School over the 2013 academic year. Forty 3rd-year and thirty final-year medical students were recruited as near-peer learners and educators, respectively. A post-program questionnaire was completed by learners prior to summative OSCEs (n=31), followed by post-OSCE focus groups (n=10). Near-peer teachers were interviewed at the program’s conclusion (n=10). Qualitative data was analysed for emerging themes to assess the perceived value of the program. Results Learners felt peer-led teaching was more relevant to assessment, at an appropriate level of difficulty and delivered in a less threatening environment than other methods of teaching. They valued consistent practice and felt confident approaching their summative OSCEs. Educators enjoyed the opportunity to develop their teaching skills, citing mutual benefit and gratitude to past peer-educators as strong motivators to teach others. Conclusions Near-peer education, valued by near-peer learners and teachers alike, was a useful method to improve preparation and perceived performance in summative examinations. In particular, a novel year-long, student-run initiative was regarded as a valuable and feasible adjunct to faculty teaching. PMID:27239951

Nanometric summation architecture based on optical near-field interaction between quantum dots.

PubMed

Naruse, Makoto; Miyazaki, Tetsuya; Kubota, Fumito; Kawazoe, Tadashi; Kobayashi, Kiyoshi; Sangu, Suguru; Ohtsu, Motoichi

2005-01-15

A nanoscale data summation architecture is proposed and experimentally demonstrated based on the optical near-field interaction between quantum dots. Based on local electromagnetic interactions between a few nanometric elements via optical near fields, we can combine multiple excitations at a certain quantum dot, which allows construction of a summation architecture. Summation plays a key role for content-addressable memory, which is one of the most important functions in optical networks.

Protein-membrane electrostatic interactions: Application of the Lekner summation technique

NASA Astrophysics Data System (ADS)

Juffer, André H.; Shepherd, Craig M.; Vogel, Hans J.

2001-01-01

A model has been developed to calculate the electrostatic interaction between biomolecules and lipid bilayers. The effect of ionic strength is included by means of explicit ions, while water is described as a background continuum. The bilayer is considered at the atomic level. The Lekner summation technique is employed to calculate the long-range electrostatic interactions. The new method is employed to estimate the electrostatic contribution to the free energy of binding of sandostatin, a cyclic eight-residue analogue of the peptide hormone somatostatin, to lipid bilayers with thermodynamic integration. Monte Carlo simulation techniques were employed to determine ion distributions and peptide orientations. Both neutral as well as negatively charged lipid bilayers were used. An error analysis to judge the quality of the computation is also presented. The applicability of the Lekner summation technique to combine it with computer simulation models that simulate the adsorption of peptides (and proteins) into the interfacial region of lipid bilayers is discussed.

Further summation formulae related to generalized harmonic numbers

NASA Astrophysics Data System (ADS)

Zheng, De-Yin

2007-11-01

By employing the univariate series expansion of classical hypergeometric series formulae, Shen [L.-C. Shen, Remarks on some integrals and series involving the Stirling numbers and [zeta](n), Trans. Amer. Math. Soc. 347 (1995) 1391-1399] and Choi and Srivastava [J. Choi, H.M. Srivastava, Certain classes of infinite series, Monatsh. Math. 127 (1999) 15-25; J. Choi, H.M. Srivastava, Explicit evaluation of Euler and related sums, Ramanujan J. 10 (2005) 51-70] investigated the evaluation of infinite series related to generalized harmonic numbers. More summation formulae have systematically been derived by Chu [W. Chu, Hypergeometric series and the Riemann Zeta function, Acta Arith. 82 (1997) 103-118], who developed fully this approach to the multivariate case. The present paper will explore the hypergeometric series method further and establish numerous summation formulae expressing infinite series related to generalized harmonic numbers in terms of the Riemann Zeta function [zeta](m) with m=5,6,7, including several known ones as examples.

Three Questions about the Enceladus Plumes: Are Large Vapor Chambers Necessary? Do the Plumes Vary in Strength from Year to Year? Do Fractal Aggregates Fit the Brightness Data as Well as Solid Ice?

NASA Astrophysics Data System (ADS)

Ingersoll, A. P.; Nakajima, M.; Ewald, S.; Gao, P.

2015-12-01

Postberg et al (2009) argued that the observed plume activity requires large vapor chambers above the evaporating liquid (left figure). Here we argue that large vapor chambers are unnecessary, and that a liquid-filled crack 1 meter wide extending along the 500 km length of the tiger stripes would be an adequate source (right figure). We consider controlled boiling (companion paper by Nakajima and Ingersoll 2015AGU) regulated by friction between the gas and the walls. Postberg et al use formulas from Rayleigh-Benard convection, which we argue does not apply when bubbles are transferring their latent heat across the liquid-gas interface. We show that modest convection currents in the liquid (few cm/s) can supply energy to the boiling zone and prevent it from freezing. Hedman et al (2013) reported brightness variations with orbital phase, but they also reported that their 2005 observations were roughly 50% higher than the 2009 observations. Here we extend the observation period to 2015 (Ingersoll and Ewald 2015). Our analysis relies on ISS images whereas Hedman et al rely on VIMS near-IR images, which have 40 times lower resolution. We successfully separate the brightness of the plume from the E-ring background. Our earlier analysis of the particle size distribution (Ingersoll and Ewald 2011) allows us to correct for differences in scattering angle. We confirm a general decline in activity over the 10-year period, but we find hints of fluctuations on shorter time scales. Kempf (Cassini project science meeting, Jan 22, 2015) reported that the mass of particles in the plumes could be an order of magnitude less than that reported by Ingersoll and Ewald (2011). Kempf used in situ particle measurements by CDA, whereas I&E used brightness observations and the assumption that the particles are solid ice. Here we show (Gao et al 2015AGU) that fractal aggregates fit the brightness data just as well as solid ice, and are consistent with the lower mass reported by Kempf.

Fast integral methods for integrated optical systems simulations: a review

NASA Astrophysics Data System (ADS)

Kleemann, Bernd H.

2015-09-01

Boundary integral equation methods (BIM) or simply integral methods (IM) in the context of optical design and simulation are rigorous electromagnetic methods solving Helmholtz or Maxwell equations on the boundary (surface or interface of the structures between two materials) for scattering or/and diffraction purposes. This work is mainly restricted to integral methods for diffracting structures such as gratings, kinoforms, diffractive optical elements (DOEs), micro Fresnel lenses, computer generated holograms (CGHs), holographic or digital phase holograms, periodic lithographic structures, and the like. In most cases all of the mentioned structures have dimensions of thousands of wavelengths in diameter. Therefore, the basic methods necessary for the numerical treatment are locally applied electromagnetic grating diffraction algorithms. Interestingly, integral methods belong to the first electromagnetic methods investigated for grating diffraction. The development started in the mid 1960ies for gratings with infinite conductivity and it was mainly due to the good convergence of the integral methods especially for TM polarization. The first integral equation methods (IEM) for finite conductivity were the methods by D. Maystre at Fresnel Institute in Marseille: in 1972/74 for dielectric, and metallic gratings, and later for multiprofile, and other types of gratings and for photonic crystals. Other methods such as differential and modal methods suffered from unstable behaviour and slow convergence compared to BIMs for metallic gratings in TM polarization from the beginning to the mid 1990ies. The first BIM for gratings using a parametrization of the profile was developed at Karl-Weierstrass Institute in Berlin under a contract with Carl Zeiss Jena works in 1984-1986 by A. Pomp, J. Creutziger, and the author. Due to the parametrization, this method was able to deal with any kind of surface grating from the beginning: whether profiles with edges, overhanging non-functional profiles, very deep ones, very large ones compared to wavelength, or simple smooth profiles. This integral method with either trigonometric or spline collocation, iterative solver with O(N2) complexity, named IESMP, was significantly improved by an efficient mesh refinement, matrix preconditioning, Ewald summation method, and an exponentially convergent quadrature in 2006 by G. Schmidt and A. Rathsfeld from Weierstrass-Institute (WIAS) Berlin. The so-called modified integral method (MIM) is a modification of the IEM of D. Maystre and has been introduced by L. Goray in 1995. It has been improved for weak convergence problems in 2001 and it was the only commercial available integral method for a long time, known as PCGRATE. All referenced integral methods so far are for in-plane diffraction only, no conical diffraction was possible. The first integral method for gratings in conical mounting was developed and proven under very weak conditions by G. Schmidt (WIAS) in 2010. It works for separated interfaces and for inclusions as well as for interpenetrating interfaces and for a large number of thin and thick layers in the same stable way. This very fast method has then been implemented for parallel processing under Unix and Windows operating systems. This work gives an overview over the most important BIMs for grating diffraction. It starts by presenting the historical evolution of the methods, highlights their advantages and differences, and gives insight into new approaches and their achievements. It addresses future open challenges at the end.

Holographic 3D multi-spot two-photon excitation for fast optical stimulation in brain

NASA Astrophysics Data System (ADS)

Takiguchi, Yu; Toyoda, Haruyoshi

2017-04-01

We report here a holographic high speed accessing microscope of sensory-driven synaptic activity across all inputs to single living neurons in the context of the intact cerebral cortex. This system is based on holographic multiple beam generation with spatial light modulator, we have demonstrated performance of the holographic excitation efficiency in several in vitro prototype system. 3D weighted iterative Fourier Transform method using the Ewald sphere in consideration of calculation speed has been adopted; multiple locations can be patterned in 3D with single hologram. Standard deviation of intensities of spots are still large due to the aberration of the system and/or hologram calculation, we successfully excited multiple locations of neurons in living mouse brain to monitor the calcium signals.

ORAC: a molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level.

PubMed

Marsili, Simone; Signorini, Giorgio Federico; Chelli, Riccardo; Marchi, Massimo; Procacci, Piero

2010-04-15

We present the new release of the ORAC engine (Procacci et al., Comput Chem 1997, 18, 1834), a FORTRAN suite to simulate complex biosystems at the atomistic level. The previous release of the ORAC code included multiple time steps integration, smooth particle mesh Ewald method, constant pressure and constant temperature simulations. The present release has been supplemented with the most advanced techniques for enhanced sampling in atomistic systems including replica exchange with solute tempering, metadynamics and steered molecular dynamics. All these computational technologies have been implemented for parallel architectures using the standard MPI communication protocol. ORAC is an open-source program distributed free of charge under the GNU general public license (GPL) at http://www.chim.unifi.it/orac. 2009 Wiley Periodicals, Inc.

OSCE as a Summative Assessment Tool for Undergraduate Students of Surgery-Our Experience.

PubMed

Joshi, M K; Srivastava, A K; Ranjan, P; Singhal, M; Dhar, A; Chumber, S; Parshad, R; Seenu, V

2017-12-01

Traditional examination has inherent deficiencies. Objective Structured Clinical Examination (OSCE) is considered as a method of assessment that may overcome many such deficits. OSCE is being increasingly used worldwide in various medical specialities for formative and summative assessment. Although it is being used in various disciplines in our country as well, its use in the stream of general surgery is scarce. We report our experience of assessment of undergraduate students appearing in their pre-professional examination in the subject of general surgery by conducting OSCE. In our experience, OSCE was considered a better assessment tool as compared to the traditional method of examination by both faculty and students and is acceptable to students and faculty alike. Conducting OSCE is feasible for assessment of students of general surgery.

A program for calculating load coefficient matrices utilizing the force summation method, L218 (LOADS). Volume 1: Engineering and usage

NASA Technical Reports Server (NTRS)

Miller, R. D.; Anderson, L. R.

1979-01-01

The LOADS program L218, a digital computer program that calculates dynamic load coefficient matrices utilizing the force summation method, is described. The load equations are derived for a flight vehicle in straight and level flight and excited by gusts and/or control motions. In addition, sensor equations are calculated for use with an active control system. The load coefficient matrices are calculated for the following types of loads: translational and rotational accelerations, velocities, and displacements; panel aerodynamic forces; net panel forces; shears and moments. Program usage and a brief description of the analysis used are presented. A description of the design and structure of the program to aid those who will maintain and/or modify the program in the future is included.

Phase measurement error in summation of electron holography series.

PubMed

McLeod, Robert A; Bergen, Michael; Malac, Marek

2014-06-01

Off-axis electron holography is a method for the transmission electron microscope (TEM) that measures the electric and magnetic properties of a specimen. The electrostatic and magnetic potentials modulate the electron wavefront phase. The error in measurement of the phase therefore determines the smallest observable changes in electric and magnetic properties. Here we explore the summation of a hologram series to reduce the phase error and thereby improve the sensitivity of electron holography. Summation of hologram series requires independent registration and correction of image drift and phase wavefront drift, the consequences of which are discussed. Optimization of the electro-optical configuration of the TEM for the double biprism configuration is examined. An analytical model of image and phase drift, composed of a combination of linear drift and Brownian random-walk, is derived and experimentally verified. The accuracy of image registration via cross-correlation and phase registration is characterized by simulated hologram series. The model of series summation errors allows the optimization of phase error as a function of exposure time and fringe carrier frequency for a target spatial resolution. An experimental example of hologram series summation is provided on WS2 fullerenes. A metric is provided to measure the object phase error from experimental results and compared to analytical predictions. The ultimate experimental object root-mean-square phase error is 0.006 rad (2π/1050) at a spatial resolution less than 0.615 nm and a total exposure time of 900 s. The ultimate phase error in vacuum adjacent to the specimen is 0.0037 rad (2π/1700). The analytical prediction of phase error differs with the experimental metrics by +7% inside the object and -5% in the vacuum, indicating that the model can provide reliable quantitative predictions. Crown Copyright © 2014. Published by Elsevier B.V. All rights reserved.

The solution of transcendental equations

NASA Technical Reports Server (NTRS)

Agrawal, K. M.; Outlaw, R.

1973-01-01

Some of the existing methods to globally approximate the roots of transcendental equations namely, Graeffe's method, are studied. Summation of the reciprocated roots, Whittaker-Bernoulli method, and the extension of Bernoulli's method via Koenig's theorem are presented. The Aitken's delta squared process is used to accelerate the convergence. Finally, the suitability of these methods is discussed in various cases.

Quantification of right ventricular volumes and function by real time three-dimensional echocardiographic longitudinal axial plane method: validation in the clinical setting.

PubMed

Endo, Yuka; Maddukuri, Prasad V; Vieira, Marcelo L C; Pandian, Natesa G; Patel, Ayan R

2006-11-01

Measurement of right ventricular (RV) volumes and right ventricular ejection fraction (RVEF) by three-dimensional echocardiographic (3DE) short-axis disc summation method has been validated in multiple studies. However, in some patients, short-axis images are of insufficient quality for accurate tracing of the RV endocardial border. This study examined the accuracy of long-axis analysis in multiple planes (longitudinal axial plane method) for assessment of RV volumes and RVEF. 3DE images were analyzed in 40 subjects with a broad range of RV function. RV end-diastolic (RVEDV) and end-systolic volumes (RVESV) and RVEF were calculated by both short-axis disc summation method and longitudinal axial plane method. Excellent correlation was obtained between the two methods for RVEDV, RVESV, and RVEF (r = 0.99, 0.99, 0.94, respectively; P < 0.0001 for all comparisons). 3DE longitudinal-axis analysis is a promising technique for the evaluation of RV function, and may provide an alternative method of assessment in patients with suboptimal short-axis images.

Time-stable overset grid method for hyperbolic problems using summation-by-parts operators

NASA Astrophysics Data System (ADS)

Sharan, Nek; Pantano, Carlos; Bodony, Daniel J.

2018-05-01

A provably time-stable method for solving hyperbolic partial differential equations arising in fluid dynamics on overset grids is presented in this paper. The method uses interface treatments based on the simultaneous approximation term (SAT) penalty method and derivative approximations that satisfy the summation-by-parts (SBP) property. Time-stability is proven using energy arguments in a norm that naturally relaxes to the standard diagonal norm when the overlap reduces to a traditional multiblock arrangement. The proposed overset interface closures are time-stable for arbitrary overlap arrangements. The information between grids is transferred using Lagrangian interpolation applied to the incoming characteristics, although other interpolation schemes could also be used. The conservation properties of the method are analyzed. Several one-, two-, and three-dimensional, linear and non-linear numerical examples are presented to confirm the stability and accuracy of the method. A performance comparison between the proposed SAT-based interface treatment and the commonly-used approach of injecting the interpolated data onto each grid is performed to highlight the efficacy of the SAT method.

Effects of fission yield data in the calculation of antineutrino spectra for U 235 ( n , fission ) at thermal and fast neutron energies

DOE PAGES

Sonzogni, A. A.; McCutchan, E. A.; Johnson, T. D.; ...

2016-04-01

Fission yields form an integral part of the prediction of antineutrino spectra generated by nuclear reactors, but little attention has been paid to the quality and reliability of the data used in current calculations. Following a critical review of the thermal and fast ENDF/B-VII.1 235U fission yields, deficiencies are identified and improved yields are obtained, based on corrections of erroneous yields, consistency between decay and fission yield data, and updated isomeric ratios. These corrected yields are used to calculate antineutrino spectra using the summation method. An anomalous value for the thermal fission yield of 86Ge generates an excess of antineutrinosmore » at 5–7 MeV, a feature which is no longer present when the corrected yields are used. Thermal spectra calculated with two distinct fission yield libraries (corrected ENDF/B and JEFF) differ by up to 6% in the 0–7 MeV energy window, allowing for a basic estimate of the uncertainty involved in the fission yield component of summation calculations. Lastly, the fast neutron antineutrino spectrum is calculated, which at the moment can only be obtained with the summation method and may be relevant for short baseline reactor experiments using highly enriched uranium fuel.« less

A brief simulation intervention increasing basic science and clinical knowledge.

PubMed

Sheakley, Maria L; Gilbert, Gregory E; Leighton, Kim; Hall, Maureen; Callender, Diana; Pederson, David

2016-01-01

Background The United States Medical Licensing Examination (USMLE) is increasing clinical content on the Step 1 exam; thus, inclusion of clinical applications within the basic science curriculum is crucial. Including simulation activities during basic science years bridges the knowledge gap between basic science content and clinical application. Purpose To evaluate the effects of a one-off, 1-hour cardiovascular simulation intervention on a summative assessment after adjusting for relevant demographic and academic predictors. Methods This study was a non-randomized study using historical controls to evaluate curricular change. The control group received lecture (n l =515) and the intervention group received lecture plus a simulation exercise (n l+s =1,066). Assessment included summative exam questions (n=4) that were scored as pass/fail (≥75%). USMLE-style assessment questions were identical for both cohorts. Descriptive statistics for variables are presented and odds of passage calculated using logistic regression. Results Undergraduate grade point ratio, MCAT-BS, MCAT-PS, age, attendance at an academic review program, and gender were significant predictors of summative exam passage. Students receiving the intervention were significantly more likely to pass the summative exam than students receiving lecture only (P=0.0003). Discussion Simulation plus lecture increases short-term understanding as tested by a written exam. A longitudinal study is needed to assess the effect of a brief simulation intervention on long-term retention of clinical concepts in a basic science curriculum.

Differential effects of two types of formative assessment in predicting performance of first-year medical students.

PubMed

Krasne, Sally; Wimmers, Paul F; Relan, Anju; Drake, Thomas A

2006-05-01

Formative assessments are systematically designed instructional interventions to assess and provide feedback on students' strengths and weaknesses in the course of teaching and learning. Despite their known benefits to student attitudes and learning, medical school curricula have been slow to integrate such assessments into the curriculum. This study investigates how performance on two different modes of formative assessment relate to each other and to performance on summative assessments in an integrated, medical-school environment. Two types of formative assessment were administered to 146 first-year medical students each week over 8 weeks: a timed, closed-book component to assess factual recall and image recognition, and an un-timed, open-book component to assess higher order reasoning including the ability to identify and access appropriate resources and to integrate and apply knowledge. Analogous summative assessments were administered in the ninth week. Models relating formative and summative assessment performance were tested using Structural Equation Modeling. Two latent variables underlying achievement on formative and summative assessments could be identified; a "formative-assessment factor" and a "summative-assessment factor," with the former predicting the latter. A latent variable underlying achievement on open-book formative assessments was highly predictive of achievement on both open- and closed-book summative assessments, whereas a latent variable underlying closed-book assessments only predicted performance on the closed-book summative assessment. Formative assessments can be used as effective predictive tools of summative performance in medical school. Open-book, un-timed assessments of higher order processes appeared to be better predictors of overall summative performance than closed-book, timed assessments of factual recall and image recognition.

ELECTRONIC DIGITAL COMPUTER

DOEpatents

Stone, J.J. Jr.; Bettis, E.S.; Mann, E.R.

1957-10-01

The electronic digital computer is designed to solve systems involving a plurality of simultaneous linear equations. The computer can solve a system which converges rather rapidly when using Von Seidel's method of approximation and performs the summations required for solving for the unknown terms by a method of successive approximations.

Summation of power series in particle physics

NASA Astrophysics Data System (ADS)

Fischer, Jan

1999-04-01

The large-order behaviour of power series used in quantum theory (perturbation series and the operator-product expansion) is discussed and relevant summation methods are reviewed. It is emphasised that, in most physically interesting situations, the mere knowledge of the expansion coefficients is not sufficient for a unique determination of the function expanded, and the necessity of some additional, extra-perturbative, input is pointed out. Several possible nonperturbative inputs are suggested. Applications to various problems of quantum chromodynamics are considered. This lecture was presented on the special Memorial Day dedicated to Professor Ryszard R˛czka at this Workshop. The last section is devoted to my personal recollections of this remarkable personality.

Fractional discrete-time consensus models for single- and double-summator dynamics

NASA Astrophysics Data System (ADS)

Wyrwas, Małgorzata; Mozyrska, Dorota; Girejko, Ewa

2018-04-01

The leader-following consensus problem of fractional-order multi-agent discrete-time systems is considered. In the systems, interactions between opinions are defined like in Krause and Cucker-Smale models but the memory is included by taking the fractional-order discrete-time operator on the left-hand side of the nonlinear systems. In this paper, we investigate fractional-order models of opinions for the single- and double-summator dynamics of discrete-time by analytical methods as well as by computer simulations. The necessary and sufficient conditions for the leader-following consensus are formulated by proposing a consensus control law for tracking the virtual leader.

Formative and Summative Evaluation: Related Issues in Performance Measurement.

ERIC Educational Resources Information Center

Wholey, Joseph S.

1996-01-01

Performance measurement can serve both formative and summative evaluation functions. Formative evaluation is typically more useful for government purposes whereas performance measurement is more useful than one-shot evaluations of either formative or summative nature. Evaluators should study performance measurement through case studies and…

B.F. Skinner and the auditory inkblot: The rise and fall of the verbal summator as a projective technique.

PubMed

Rutherford, Alexandra

2003-11-01

Behaviorist B.F. Skinner is not typically associated with the fields of personality assessment or projective testing. However, early in his career Skinner developed an instrument he named the verbal summator, which, at one point, he referred to as a device for "snaring out complexes," much like an auditory analogue of the Rorschach inkblots. Skinner's interest in the projective potential of his technique was relatively short lived, but whereas he used the verbal summator to generate experimental data for his theory of verbal behavior, several other clinicians and researchers exploited this potential and adapted the verbal summator technique for both research and applied purposes. The idea of an auditory inkblot struck many as a useful innovation, and the verbal summator spawned the tautophone test, the auditory apperception test, and the Azzageddi test, among others. This article traces the origin, development, and eventual demise of the verbal summator as an auditory projective technique.

Media Teleconference: NOAA climate forecaster to discuss status of El Niño

Science.gov Websites

Media Contact NOAA HQ John Ewald 240-429-6127 NOAA NCEI Katy Matthews 828-257-3136 NASA GISS Michael Cabbage/ Leslie McCarthy 212-678-5516 / 5507 NASA HQ Steve Cole 202-358-0918 Wednesday: NOAA, NASA to experts from NOAA and NASA will announce new data on 2015 global temperatures during a media

A Methodology Inventory for Composition Education.

ERIC Educational Resources Information Center

Donlan, Dan

1979-01-01

Illustrates one method for describing changes in classroom behavior of composition teachers: a methodology inventory that may be used as an indicator of expertise, a needs assessment, and a summative self-evaluation. (DD)

MOLSIM: A modular molecular simulation software

PubMed Central

Jurij, Reščič

2015-01-01

The modular software MOLSIM for all‐atom molecular and coarse‐grained simulations is presented with focus on the underlying concepts used. The software possesses four unique features: (1) it is an integrated software for molecular dynamic, Monte Carlo, and Brownian dynamics simulations; (2) simulated objects are constructed in a hierarchical fashion representing atoms, rigid molecules and colloids, flexible chains, hierarchical polymers, and cross‐linked networks; (3) long‐range interactions involving charges, dipoles and/or anisotropic dipole polarizabilities are handled either with the standard Ewald sum, the smooth particle mesh Ewald sum, or the reaction‐field technique; (4) statistical uncertainties are provided for all calculated observables. In addition, MOLSIM supports various statistical ensembles, and several types of simulation cells and boundary conditions are available. Intermolecular interactions comprise tabulated pairwise potentials for speed and uniformity and many‐body interactions involve anisotropic polarizabilities. Intramolecular interactions include bond, angle, and crosslink potentials. A very large set of analyses of static and dynamic properties is provided. The capability of MOLSIM can be extended by user‐providing routines controlling, for example, start conditions, intermolecular potentials, and analyses. An extensive set of case studies in the field of soft matter is presented covering colloids, polymers, and crosslinked networks. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:25994597

Formative and summative assessment of science in English primary schools: evidence from the Primary Science Quality Mark

NASA Astrophysics Data System (ADS)

Earle, Sarah

2014-05-01

Background:Since the discontinuation of Standard Attainment Tests (SATs) in science at age 11 in England, pupil performance data in science reported to the UK government by each primary school has relied largely on teacher assessment undertaken in the classroom. Purpose:The process by which teachers are making these judgements has been unclear, so this study made use of the extensive Primary Science Quality Mark (PSQM) database to obtain a 'snapshot' (as of March 2013) of the approaches taken by 91 English primary schools to the formative and summative assessment of pupils' learning in science. PSQM is an award scheme for UK primary schools. It requires the science subject leader (co-ordinator) in each school to reflect upon and develop practice over the course of one year, then upload a set of reflections and supporting evidence to the database to support their application. One of the criteria requires the subject leader to explain how science is assessed within the school. Sample:The data set consists of the electronic text in the assessment section of all 91 PSQM primary schools which worked towards the Quality Mark in the year April 2012 to March 2013. Design and methods:Content analysis of a pre-existing qualitative data set. Text in the assessment section of each submission was first coded as describing formative or summative processes, then sub-coded into different strategies used. Results:A wide range of formative and summative approaches were reported, which tended to be described separately, with few links between them. Talk-based strategies are widely used for formative assessment, with some evidence of feedback to pupils. Whilst the use of tests or tracking grids for summative assessment is widespread, few schools rely on one system alone. Enquiry skills and conceptual knowledge were often assessed separately.