Duke Robert E, Starovoytov Oleg N, Piquemal Jean-Philip, Cisneros G Andrés
Department of Chemistry, Wayne State University , Detroit, Michigan 48202, United States.
Sorbonne Universités , UPMC Univ Paris 06 , UMR 7616 Laboratoire de Chimie Théorique case courrier 137 , 4 place Jussieu 75005, Paris, France.
J Chem Theory Comput. 2014 Apr 8;10(4):1361-5. doi: 10.1021/ct500050p. Epub 2014 Mar 3.
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.
提出了GEM*，这是一种力场，它将用厄米特高斯函数计算的库仑项和交换项与来自AMOEBA的极化、键合和修正范德华项相结合。GEM在与AMOEBA相同水平拟合的初始水模型上进行了测试。分子间库仑相互作用评估所需的积分通过倒易空间方法有效地进行了评估。通过比较一系列水低聚物的能量和力以及分子动力学模拟对GEM水模型进行了测试。给出并讨论了GEM*与AMOEBA相比的计算时间。
