AMBER Archive (2003)

Subject: pressure variation control (fwd)

From: amber_at_heimdal.compchem.ucsf.edu
Date: Fri Mar 07 2003 - 11:13:16 CST

---------- Forwarded message ----------
Date: Thu, 06 Mar 2003 13:33:15 +0100
From: Vlad Cojocaru <Vlad.Cojocaru_at_mpi-bpc.mpg.de>
To: amber_at_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_at_mpi-bpc.mpg.de
home tel: ++49-551-9963204