Efficient pressure estimation in molecular simulations without evaluating the virial

Harismiadis, V. I.; Vorholz, J.; Panagiotopoulos, A. Z.
November 1996
Journal of Chemical Physics;11/8/1996, Vol. 105 Issue 18, p8469
Academic Journal
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.


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