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

机译:GEM *:用于分子动力学模拟的基于分子电子密度的力场

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摘要

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.
机译:提出了GEM *,该力场结合了用Hermite高斯算出的库仑和交换项以及AMOEBA的极化,键合和修改的范德华项。 GEM *在与AMOEBA相同水平的初始水模型上进行了测试。分子间库仑相互作用的评估所需的积分是通过倒数空间方法有效评估的。通过比较一系列水低聚物的能量和力以及MD模拟测试了GEM *水模型。介绍和讨论了与AMOEBA相比GEM *的时间。

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