Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 10, Issue 4, Pages 1361-1365Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct500050p
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Funding
- Wayne State University
- French state funds
- ANR within the Investissements d'Avenir program [ANR-11-IDEX-0004-02]
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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.
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