FORCE AND VIRIAL OF TORSIONAL-ANGLE-DEPENDENT POTENTIALS

Authors
BEKKER H BERENDSEN HJC VANGUNSTEREN WF
Citation
H. Bekker et al., FORCE AND VIRIAL OF TORSIONAL-ANGLE-DEPENDENT POTENTIALS, Journal of computational chemistry, 16(5), 1995, pp. 527-533
Citations number
13
Categorie Soggetti
Chemistry
Journal title
Journal of computational chemistry → ACNP
ISSN journal
01928651
Volume
16
Issue
5
Year of publication
1995
Pages
527 - 533
Database
ISI
SICI code
0192-8651(1995)16:5<527:FAVOTP>2.0.ZU;2-Z
Abstract
Simple expressions for the forces due to dihedral-angle interactions a re derived using first principles of mechanics. The expressions requir e significantly fewer numerical operations than those generally used i n the literature and provide insight into the physics of dihedral-angl e interactions. It is also shown that the scalar virial due to angle-d ependent interactions is zero. (C) 1995 by John Wiley and Sons, Inc.