AMBER Archive (2009)
Subject: Re: [AMBER] Regarding rigid bond
From: Adrian Roitberg (roitberg_at_qtp.ufl.edu)
Date: Tue Dec 01 2009 - 11:40:30 CST
Using belly for many molecules will not only keep them internally rigid,
but their relative orientations will also be stuck. I would not do that.
A suggestion is to 'shake' all bonds as carlos said, by I would try ot
use a large bond constant for the intermolecular bond of the molecules
you want rigid.
Do not overdue it, or otherwise the integrator will sufer.
Bill Ross wrote:
>> the only option is to constrain all bonds.
> The only way I know how to do this is by the belly option, which
> holds the atoms fixed in space.
> AMBER mailing list
Dr. Adrian E. Roitberg
Quantum Theory Project
Department of Chemistry
Senior Editor. Journal of Physical Chemistry
American Chemical Society
University of Florida PHONE 352 392-6972
P.O. Box 118435 FAX 352 392-8722
Gainesville, FL 32611-8435 Email adrian_at_qtp.ufl.edu
AMBER mailing list