On Fri, Feb 21, 2003, Ioana Cozmuta wrote:
>
> Is there an option in amber to perform minimization keeping the UC
> dimensions fixed and then release the angles and the lengths of the UC and
> minimize again?
There is no such option. It is not clear to me why one would want to do this.
Minimization (at best) corresponds to a zero Kelvin model (but without any
zero-point vibrations). You *can* optimize unit cell lengths (but currently
not the angles) at finite temperatures by carrying out constant pressure MD
simulations.
...hope this helps...dac
--
==================================================================
David A. Case | e-mail: case.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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Received on Fri Feb 21 2003 - 20:53:01 PST
