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Analytical first derivatives of the RE-squared interaction potential

Babadi, M ; Sharif University of Technology | 2006

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  1. Type of Document: Article
  2. DOI: 10.1016/j.jcp.2006.04.014
  3. Publisher: Academic Press Inc , 2006
  4. Abstract:
  5. 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. © 2006 Elsevier Inc. All rights reserved
  6. Keywords:
  7. Analytical derivatives ; Biaxial ellipsoidal potential ; Coarse-grained model ; Lennard-Jones(6-12) potential ; Rigid-body MD simulation
  8. Source: Journal of Computational Physics ; Volume 219, Issue 2 , 2006 , Pages 770-779 ; 00219991 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/pii/S0021999106002130