Expressions for forces and torques in molecular simulations using rigid bodies

Details Expressions for forces and torques in molecular simulations using rigid bodies Expressions for forces and torques in molecular simulations using rigid bodies

2006-08-17

arxiv.org/abs/cond-mat/0608387v1

Mol. Phys. 104, 3225-3235 (2006)

Physics

Condensed Matter

Statistical Mechanics

Scientific paper

10.1080/00268970601075238

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 generalised, and which minimise 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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