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Abstract
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 language | English |
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Article number | 284133 |
Number of pages | 6 |
Journal | Journal of Physics: Condensed Matter |
Volume | 24 |
Issue number | 28 |
DOIs | |
Publication status | Published - 18 Jul 2012 |
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Dive into the research topics of 'Computing the local pressure in molecular dynamics simulations'. Together they form a unique fingerprint.Projects
- 1 Finished
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Design Principles for New Soft Materials
Cates, M., Allen, R., Clegg, P., Evans, M., MacPhee, C., Marenduzzo, D. & Poon, W.
7/12/11 → 6/06/17
Project: Research