Expressions for forces and torques in molecular simulations using rigid bodies

Michael Allen (1) , Guido Germano (2)

1 Department of Physics [Coventry]
2 Fachbereich Chemie

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.

Mots clés: Physical Sciences

Michael Allen, Guido Germano. Expressions for forces and torques in molecular simulations using rigid bodies. Molecular Physics, 2007, 104 (20-21), pp.3225-3235. ⟨10.1080/00268970601075238⟩. ⟨hal-00513057⟩