---------- Forwarded message ----------
Date: Thu, 06 Mar 2003 13:33:15 +0100
From: Vlad Cojocaru <Vlad.Cojocaru.mpi-bpc.mpg.de>
To: amber.heimdal.compchem.ucsf.edu
Subject: pressure variation control
Dear Amber users,
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?
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.
Couls somebody guide me a bit through this problem?
Thanks a lot,
vlad
--
Vlad Cojocaru
Max Planck Institute for Biophysical Chemistry
Department: 060
Am Fassberg 11, 37077 Goettingen, Germany
tel: ++49-551-201.1327
e-mail: Vlad.Cojocaru.mpi-bpc.mpg.de
home tel: ++49-551-9963204
Received on Fri Mar 07 2003 - 17:53:02 PST
