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      Analytical first derivatives of the RE-squared interaction potential

      , Article Journal of Computational Physics ; Volume 219, Issue 2 , 2006 , Pages 770-779 ; 00219991 (ISSN) Babadi, M ; Ejtehadi, M. R ; Everaers, R ; Sharif University of Technology
      Academic Press Inc  2006
      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. © 2006 Elsevier Inc. All rights reserved  
    Total 1 records