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.
Authors
Michael P Allen, Guido Germano
Year
2006
Journal
Molecular Physics, (104)20-21, 3225–3235.
Keywords
Computers and Society, Economics, Finance, and Financial Data