TITLE

Efficient pressure estimation in molecular simulations without evaluating the virial

AUTHOR(S)
Harismiadis, V. I.; Vorholz, J.; Panagiotopoulos, A. Z.
PUB. DATE
November 1996
SOURCE
Journal of Chemical Physics;11/8/1996, Vol. 105 Issue 18, p8469
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A method for calculating the pressure in molecular simulations that does not require calculation of the virial is proposed, building on earlier work by [R. Eppenga and D. Frenkel, Mol. Phys. 52, 1303 (1984)]. The method requires ‘‘test’’ volume changes and it is particularly efficient for ensembles demanding volume fluctuations, such as the Gibbs ensemble. The method is validated by calculating the pressure in Gibbs ensemble simulations for monoatomic and polyatomic fluids. © 1996 American Institute of Physics.
ACCESSION #
7624847

 

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