Re: minimization with fixed UC dimensions

From: David A. Case <>
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

...hope this helps...dac

David A. Case                     |  e-mail:
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            |
Received on Fri Feb 21 2003 - 20:53:01 PST
Custom Search