Analytical first derivatives of the RE-squared interaction potential
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Publication:856975
DOI10.1016/J.JCP.2006.04.014zbMATH Open1189.81277arXivcond-mat/0605193OpenAlexW1982853022MaRDI QIDQ856975
Author name not available (Why is that?)
Publication date: 14 December 2006
Published in: (Search for Journal in Brave)
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.
Full work available at URL: https://arxiv.org/abs/cond-mat/0605193
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