GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations

Robert E. Duke

doi:10.1021/ct500050p

GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations

2014-03-03

75

OA

AI

R

Robert E. Duke

O

Oleg N. Starovoytov

J

Jean‐Philip Piquemal

G

G. Andrés Cisneros *

DOI：10.1021/ct500050p

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Abstract

En 中文

GEM*, a force field that combines Coulomb and Exchange terms calculated with Hermite Gaussians with the polarization, bonded, and modified van der Waals terms from AMOEBA is presented. GEM* is tested on an initial water model fitted at the same level as AMOEBA. The integrals required for the evaluation of the intermolecular Coulomb interactions are efficiently evaluated by means of reciprocal space methods. The GEM* water model is tested by comparing energies and forces for a series of water oligomers and MD simulations. Timings for GEM* compared to AMOEBA are presented and discussed.

Keywords:

INTERMOLECULAR INTERACTION ENERGIES

BIOMOLECULAR SIMULATION

CHARGE PENETRATION

DECOMPOSITION ANALYSIS

PERTURBATION-THEORY

OVERLAP-MODEL

WATER MODEL

POLARIZATION

MECHANICS

COMPLEXES

GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations

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