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 |
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Pages (from-to) | 6898-6909 |
Journal | Journal of Chemical Physics |
Volume | 116 |
Issue number | 16 |
DOIs | |
Publication status | Published - 22 Apr 2002 |