AMBER Archive (2004)Subject: Re: AMBER: minimization of GLH
From: David A. Case (case_at_scripps.edu)
Date: Mon Apr 05 2004 - 12:06:39 CDT
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_at_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
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