Computing the local pressure in molecular dynamics simulations

Thomas W. Lion, Rosalind J. Allen

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

Computer simulations of inhomogeneous soft matter systems often require accurate methods for computing the local pressure. We present a simple derivation, based on the virial relation, of two equivalent expressions for the local (atomistic) pressure in a molecular dynamics simulation. One of these expressions, previously derived by other authors via a different route, involves summation over interactions between particles within the region of interest; the other involves summation over interactions across the boundary of the region of interest. We illustrate our derivation using simulations of a simple osmotic system; both expressions produce accurate results even when the region of interest over which the pressure is measured is very small.

Original languageEnglish
Article number284133
Number of pages6
JournalJournal of Physics: Condensed Matter
Issue number28
Publication statusPublished - 18 Jul 2012


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