THE VIRIAL OF ANGLE-DEPENDENT POTENTIALS IN MOLECULAR-DYNAMICS SIMULATIONS

Authors
BEKKER H AHLSTROM P
Citation
H. Bekker et P. Ahlstrom, THE VIRIAL OF ANGLE-DEPENDENT POTENTIALS IN MOLECULAR-DYNAMICS SIMULATIONS, Molecular simulation, 13(6), 1994, pp. 367-374
Citations number
6
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Molecular simulation → ACNP
ISSN journal
08927022
Volume
13
Issue
6
Year of publication
1994
Pages
367 - 374
Database
ISI
SICI code
0892-7022(1994)13:6<367:TVOAPI>2.0.ZU;2-N
Abstract
It is proved that the scalar virial of potentials that only depend on angles is zero. This is proved for nonperiodic boundary conditions as well as periodic boundary condition (PBC) systems. This theory is test ed on an molecular dynamics simulation of butane with PBC.