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

ABSTRACT: 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.

SUBMITTER: Duke RE

PROVIDER: S-EPMC5207213 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature

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

Duke Robert E RE Starovoytov Oleg N ON Piquemal Jean-Philip JP Cisneros G Andrés GA

Journal of chemical theory and computation 20140303 4

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 oli ...[more]

PMID: 26580355

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