Computing the local pressure in molecular dynamics simulations

Details Computing the local pressure in molecular dynamics simulations Computing the local pressure in molecular dynamics simulations

2011-11-11

arxiv.org/abs/1111.2705v1

Physics

Condensed Matter

Soft Condensed Matter

11 pages, 4 figures

Scientific paper

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 test these expressions by measuring the local pressure in a homogeneous fluid and in an osmotic system and show that they produce accurate results even when the region of interest over which the pressure is measured is very small.

Affiliated with

Also associated with

No associations

Rating

Computing the local pressure in molecular dynamics simulations does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Computing the local pressure in molecular dynamics simulations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Computing the local pressure in molecular dynamics simulations will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-139512