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Expressions for forces and torques in molecular simulations using rigid bodies

Allen, MP; Germano, G; (2006) Expressions for forces and torques in molecular simulations using rigid bodies. Molecular Physics , 104 (20-21) pp. 3225-3235. 10.1080/00268970601075238. Green open access

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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.

Type: Article
Title: Expressions for forces and torques in molecular simulations using rigid bodies
Open access status: An open access version is available from UCL Discovery
DOI: 10.1080/00268970601075238
Publisher version: http://dx.doi.org/10.1080/00268970601075238
Language: English
Additional information: This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics on 16 February 2007, available online: http://www.tandfonline.com/10.1080/00268970601075238.
Keywords: molecular simulation, Gay-Berne, coarse graining, anisotropic potentials, rigid body potentials
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Computer Science
URI: https://discovery.ucl.ac.uk/id/eprint/1407437
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