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Expressions for forces and torques in molecular simulations using rigid bodies

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Allen, M. P. and Germano, Guido (2006) Expressions for forces and torques in molecular simulations using rigid bodies. MOLECULAR PHYSICS, 104 (20-21). pp. 3225-3235. doi:10.1080/00268970601075328

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Official URL: http://dx.doi.org/10.1080/00268970601075328

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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.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Divisions: Faculty of Science, Engineering and Medicine > Science > Physics
Journal or Publication Title: MOLECULAR PHYSICS
Publisher: TAYLOR & FRANCIS LTD
ISSN: 0026-8976
Official Date: October 2006
Dates:
DateEvent
October 2006UNSPECIFIED
Volume: 104
Number: 20-21
Number of Pages: 11
Page Range: pp. 3225-3235
DOI: 10.1080/00268970601075328
Status: Peer Reviewed
Publication Status: Published

Data sourced from Thomson Reuters' Web of Knowledge

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