Re: minimization with fixed UC dimensions

From: David A. Case <case.scripps.edu>
Date: Fri, 21 Feb 2003 12:00:09 -0800

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

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Received on Fri Feb 21 2003 - 20:53:01 PST
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