An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

Item
http://www.wikidata.org/entity/Q33655646
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

An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

Item
http://www.wikidata.org/entity/Q33655646
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An efficient algorithm for mul ...... ensions to particle mesh Ewald
@ast
An efficient algorithm for mul ...... ensions to particle mesh Ewald
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label
An efficient algorithm for mul ...... ensions to particle mesh Ewald
@ast
An efficient algorithm for mul ...... ensions to particle mesh Ewald
@en
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An efficient algorithm for mul ...... ensions to particle mesh Ewald
@ast
An efficient algorithm for mul ...... ensions to particle mesh Ewald
@en
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698
P932
P356
P1433
P1476
An efficient algorithm for mul ...... ensions to particle mesh Ewald
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698
P932