Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
523000 | Journal of Computational Physics | 2006 | 10 Pages |
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.
Related Topics
Physical Sciences and Engineering
Computer Science
Computer Science Applications
Authors
M. Babadi, M.R. Ejtehadi, R. Everaers,