Expressions for forces and torques in molecular simulations using rigid bodies |
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| Authors: | Michael P. Allen Guido Germano |
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| Affiliation: | 1. Department of Physics and Centre for Scientific Computing , University of Warwick , Coventry CV4 7AL, UK m.p.allen@warwick.ac.uk;3. Fachbereich Chemie , Philipps-Universit?t Marburg , 35032 Marburg, Germany |
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| Abstract: | Expressions for intermolecular forces and torques, derived from pair potentials between rigid non-spherical units, are presented. The aim is to give compact and clear expressions, which are easily generalized, and which minimize the risk of error in writing molecular dynamics simulation programs. It is anticipated that these expressions will be useful in the simulation of liquid crystalline systems, and in coarse-grained modelling of macromolecules. |
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| Keywords: | Molecular simulation Gay–Berne Coarse graining Anisotropic potentials Rigid body potentials |
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