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

Baldomero Oliva, Philippe H. Hünenberger

    Research output: Contribution to journalArticleResearchpeer-review

    11 Citations (Scopus)

    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 languageEnglish
    Pages (from-to)6898-6909
    JournalJournal of Chemical Physics
    Volume116
    Issue number16
    DOIs
    Publication statusPublished - 22 Apr 2002

    Fingerprint Dive into the research topics of 'Calculation of the group-based pressure in molecular simulations. II. Numerical tests and application to liquid water'. Together they form a unique fingerprint.

    Cite this