Journal
JOURNAL OF COMPUTATIONAL PHYSICS
Volume 219, Issue 2, Pages 770-779Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcp.2006.04.014
Keywords
Lennard-Jones(6-12) potential; coarse-grained model; biaxial ellipsoidal potential; analytical derivatives; rigid-body MD simulation
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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.
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