Transferability and Nonbond Functional Form of Coarse Grained Force Field - Tested on Linear Alkanes
Transferability and Nonbond Functional Form of Coarse Grained Force Field - Tested on Linear Alkanes
复制标题
粗粒力场的可传递性和非键函数形式 - 在直链烷烃上进行测试
DOI：
10.1021/acs.jctc.5b00573
复制
发表时间：
2015
影响因子：
5.5
通讯作者：
Sun Huai
中科院分区：
文献类型：
--
作者：
Cao Fenglei;Sun Huai
粗粒力场是否具有可传递性是一个需要解决的重要问题。通过比较分子二聚体的势能和平均力势（PMF），我们提出用自由能函数（FE-12-6）来描述CGFF中的非键相互作用。虽然FE-12-6函数不能准确描述PMF曲线，但短半径和强排斥的消除使该函数成为良好的近似。对于以直链烷烃为代表的非极性分子，FE-12-6被证明是非常有效的代表CGFF中的非键相互作用。力场参数在不同的烷烃分子之间，在不同的热力学状态和预测各种热力学性质，包括蒸发热，汽液平衡共存曲线，表面张力，和液体密度是很好的转移。
Whether or not a coarse grained force field (CGFF) can be made to be transferrable is an important question to be addressed. By comparing potential energy with potential of mean force (PMF) of a molecular dimer, we proposed to use a free energy function (FE-12-6) with the parameters in entropic and energetic terms explicitly to represent the nonbond interactions in CGFF. Although the FE-12-6 function cannot accurately describe the PMF curves, a cancelation of short radii and strong repulsion makes the function a good approximation. For nonpolar molecules represented by linear alkanes, FE-12-6 is demonstrated to be highly effective in representing the nonbond interactions in CGFF. The force field parameters are well transferrable among different alkane molecules, in different thermodynamic states and for predicting various thermodynamic properties including heats of vaporization, vapor–liquid-equilibrium coexistence curves, surface tensions, and liquid densities.