Journal
MOLECULAR PHYSICS
Volume 104, Issue 20-21, Pages 3225-3235Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970601075238
Keywords
molecular simulation; Gay-Berne; coarse graining; anisotropic potentials; rigid body potentials
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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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