Analytical first derivatives of the RE-squared interaction potential

被引：12

作者：

Babadi, M.

Ejtehadi, M. R.

Everaers, R.

机构：

[1] Sharif Univ Technol, Dept Phys, Tehran, Iran

[2] Max Planck Inst Komplexer Syst, D-01187 Dresden, Germany

来源：

JOURNAL OF COMPUTATIONAL PHYSICS | 2006年 / 219卷 / 02期

关键词：

Lennard-Jones(6-12) potential; coarse-grained model; biaxial ellipsoidal potential; analytical derivatives; rigid-body MD simulation;

D O I：

10.1016/j.jcp.2006.04.014

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We derive exact expressions for the forces and torques between biaxial molecules interacting via the RE-squared potential, a recent variant of the Gay-Berne potential. Moreover, efficient routines have been provided for rigid body MID simulations, resulting in 1.6 times speedup compared to the two-point finite difference approach. It has also been shown that the time cost of a MID simulation will be almost equal to a similar MC simulation, making use of the provided routines. (c) 2006 Elsevier Inc. All rights reserved.

引用

页码：770 / 779

页数：10

共 10 条

[1]

Allen M. P., 1990, COMPUTER SIMULATION

[2]

[Anonymous], 1996, MOL MODELLING PRINCI

[3] Coarse-grained interaction potentials for anisotropic molecules [J].