AMBER Archive (2003)

Subject: Re: pressure variation control (fwd)

From: amber_at_heimdal.compchem.ucsf.edu
Date: Fri Mar 07 2003 - 11:12:35 CST

---------- Forwarded message ----------
Date: Wed, 5 Mar 2003 11:08:54 -0800
From: David A. Case <case_at_scripps.edu>
To: amber_at_heimdal.compchem.ucsf.edu
Cc: amber_at_heimdal.compchem.ucsf.edu
Subject: Re: pressure variation control (fwd)

On Wed, Mar 05, 2003, amber_at_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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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