An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald
about
Multipolar Ewald methods, 1: theory, accuracy, and performanceGeneralized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors.Efficient treatment of induced dipoles.Computational scheme for pH-dependent binding free energy calculation with explicit solvent.Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics SimulationQuantum mechanical force fields for condensed phase molecular simulations.OpenMM 7: Rapid development of high performance algorithms for molecular dynamics.An empirical extrapolation scheme for efficient treatment of induced dipoles.Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor.Mapping the Drude polarizable force field onto a multipole and induced dipole model.Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics.Mesh-free hierarchical clustering methods for fast evaluation of electrostatic interactions of point multipoles.Building better water models using the shape of the charge distribution of a water molecule.Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals.Torque and atomic forces for Cartesian tensor atomic multipoles with an application to crystal unit cell optimization.Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge
P2860
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P2860
An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald
description
2014 nî lūn-bûn
@nan
2014 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2014 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2014年の論文
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2014年学术文章
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2014年学术文章
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2014年学术文章
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2014年学术文章
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2014年学术文章
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2014年學術文章
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name
An efficient algorithm for mul ...... ensions to particle mesh Ewald
@ast
An efficient algorithm for mul ...... ensions to particle mesh Ewald
@en
type
label
An efficient algorithm for mul ...... ensions to particle mesh Ewald
@ast
An efficient algorithm for mul ...... ensions to particle mesh Ewald
@en
prefLabel
An efficient algorithm for mul ...... ensions to particle mesh Ewald
@ast
An efficient algorithm for mul ...... ensions to particle mesh Ewald
@en
P2093
P2860
P356
P1476
An efficient algorithm for mul ...... ensions to particle mesh Ewald
@en
P2093
Andrew C Simmonett
Bernard R Brooks
Henry F Schaefer
P2860
P304
P356
10.1063/1.4873920
P407
P577
2014-05-01T00:00:00Z