---------- Forwarded message ----------
Date: Wed, 5 Mar 2003 11:08:54 -0800
From: David A. Case <case.scripps.edu>
To: amber.heimdal.compchem.ucsf.edu
Cc: amber.heimdal.compchem.ucsf.edu
Subject: Re: pressure variation control (fwd)
On Wed, Mar 05, 2003, amber.heimdal.compchem.ucsf.edu wrote:
>
> I have a question about the variation of pressure during a constant
> pressure MD run. What would be an accetable limit for this variation.
> What test can one apply for deciding if the variation is acceptable or not?
Look in the FAQ's at the Amber web site for "constant pressure"
> I have several runs in which the presure varies a great deal but the
> average is still very close to 1 and the structures look ok.
You are probably OK. Of course, just saying that the pressure varies
"a great deal" is not a very informative description of your (potential)
problem.
...dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
==================================================================
Received on Fri Mar 07 2003 - 17:53:02 PST
