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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
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 > Physics | ||||
| Journal or Publication Title: | MOLECULAR PHYSICS | ||||
| Publisher: | TAYLOR & FRANCIS LTD | ||||
| ISSN: | 0026-8976 | ||||
| Official Date: | October 2006 | ||||
| Dates: |
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| Volume: | 104 | ||||
| Number: | 20-21 | ||||
| Number of Pages: | 11 | ||||
| Page Range: | pp. 3225-3235 | ||||
| DOI: | 10.1080/00268970601075328 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published |
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