Re: AMBER: minimization of GLH

From: David A. Case <case.scripps.edu>
Date: Mon, 5 Apr 2004 10:06:39 -0700

On Mon, Apr 05, 2004, Hailong Lin wrote:

> yes, that is the minimization before a MD. i do need a better minimization.

Something else must be wrong with the system; it is generally perfectly fine
to do a few hundred steps of minimization with shake turned on, followed by
an MD equilibration. But I can't give any particular advice without knowing
more about the system.

....dac 


-- 
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David A. Case                     |  e-mail:      case.scripps.edu
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Received on Mon Apr 05 2004 - 18:53:00 PDT
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