可变形连续介质模型中空化、弥散和斥力自由能的平滑势能面。
Smooth potential energy surface for cavitation, dispersion, and repulsion free energies in polarizable continuum model.
出版信息
J Chem Phys. 2009 Nov 28;131(20):206101. doi: 10.1063/1.3268921.
PMID:19947709
Abstract
Smooth potential energy surfaces and analytic gradients are obtained for cavitation, dispersion, and repulsion free energies in the polarizable continuum model using the fixed points with variable areas (FIXPVA) tessellation scheme. In addition, it is shown that FIXPVA can reproduce the standard GEPOL results to within 1 kcal/mol.
摘要
使用具有可变面积的固定点（FIXPVA）细分方案，获得了可极化连续体模型中空化、弥散和排斥自由能的平滑势能面和解析梯度。此外，还表明 FIXPVA 可以在 1 kcal/mol 以内重现标准 GEPOL 结果。
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