期刊
MOLECULAR PHYSICS
卷 104, 期 20-21, 页码 3225-3235出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970601075238
关键词
molecular simulation; Gay-Berne; coarse graining; anisotropic potentials; rigid body potentials
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.
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