Analytical First Derivatives of the RE-squared Interaction Potential
arXiv:cond-mat/0605193 · doi:10.1016/j.jcp.2006.04.014
Abstract
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 MD 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 MD simulation will be almost equal to a similar MC simulation, making use of the provided routines.