From: Juan Alfredo Freites (jfreites_at_ea.nacs.uci.edu)
Date: Sat Feb 28 2004 - 20:18:51 CST
On Sat, 28 Feb 2004, Sichun Yang wrote:
> Thank you for your explanation, Jerome.
> However, How can I understand a negative GPRESSURE?
The usual convention for the diagonal elements of the pressure tensor is
positive for compression. If you're simulating a bulk system, i.e.
if you're in hydrostatic conditions you want to get the scalar pressure which is
one third of the trace of the pressure tensor. In a constant pressure
simulations, the average of that quantity should give you back the
Make sure that you check here
to understand the difference between namd's group and atomic pressure
tensor calculations and their partial cumulated averages PRESSAVG and
-- J. Alfredo Freites Department of Physics University of California, Irvine Irvine, CA 92697-4575 (949) 824-9921
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