Analytical first derivatives of the RE-squared interaction potential

[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.

[发布日期] 2006-12-10

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