Calculation of the group-based pressure in molecular simulations. II. Numerical tests and application to liquid water

Baldomero Oliva; Philippe H. Hünenberger

doi:10.1063/1.1463058

Calculation of the group-based pressure in molecular simulations. II. Numerical tests and application to liquid water

Baldomero Oliva, Philippe H. Hünenberger

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Abstract

The validity and consistency of the equations derived in the previous study for the various contributions to the group-based (isotropic or anisotropic) virial in molecular simulations was checked numerically. For a simple model system, it was established that the "traditional" and "alternative" expressions for the virial lead to identical results. A problem specific to the application of the P3M method in constant-pressure simulations was addressed. Furthermore, the alternative formulation for computing the group-based virial was applied to constant-volume and constant-pressure simulations of systems containing 16 to 1024 SPC water molecules. Finally, the resulting data was analyzed in detail.

Original language	English
Pages (from-to)	6898-6909
Journal	Journal of Chemical Physics
Volume	116
Issue number	16
DOIs	https://doi.org/10.1063/1.1463058
Publication status	Published - 22 Apr 2002

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Calculation of the group-based pressure in molecular simulations. II. Numerical tests and application to liquid water

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