Analytical first derivatives of the RE-squared interaction potential

  • Authors:

  • M. Babadi;M. R. Ejtehadi;R. Everaers

  • Affiliations:

  • Sharif University of Technology, Department of Physics, P.O. Box 11365-9161, Tehran, Iran;Sharif University of Technology, Department of Physics, P.O. Box 11365-9161, Tehran, Iran;Max-Planck-Institut für Physik Komplexer Systeme, Nöthnitzer Str. 38, 01187 Dresden, Germany

  • Venue:
  • Journal of Computational Physics
  • Year:
  • 2006

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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.