Expressions for forces and torques in molecular simulations using rigid bodies

TL;DR

This paper presents clear, compact expressions for forces and torques between rigid non-spherical molecules, facilitating accurate molecular dynamics simulations of complex systems like liquid crystals and macromolecules.

Contribution

It introduces generalized, error-minimizing formulas for intermolecular forces and torques in rigid body simulations, aiding the development of molecular dynamics software.

Findings

Expressions are compact and easily generalizable

Designed to reduce errors in simulation coding

Applicable to liquid crystalline and coarse-grained systems

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 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.