From: Sichun Yang (syang_at_physics.ucsd.edu)
Date: Sat Feb 28 2004 - 20:39:58 CST
Thanks for your detailed information, Juan.
On Sat, 28 Feb 2004, Juan Alfredo Freites wrote:
> 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
> requested value.
> Make sure that you check here
>
> http://www.ks.uiuc.edu/Research/namd/current/ug/node14.html#SECTION00062200000000000000
>
> to understand the difference between namd's group and atomic pressure
> tensor calculations and their partial cumulated averages PRESSAVG and
> GPRESSAVG.
>
> --
> J. Alfredo Freites
> Department of Physics
> University of California, Irvine
> Irvine, CA 92697-4575
> (949) 824-9921
>
>
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