AMBER Archive (2003)

Subject: Re: minimization with fixed UC dimensions

From: David A. Case (case_at_scripps.edu)
Date: Fri Feb 21 2003 - 14:00:09 CST

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