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GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations
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DOI：10.1021/ct500050p.png)
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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
Journal
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5.5
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