[gmx-users] to know about constraints

Anik Sen aniksen at csmcri.org
Tue Jun 19 19:43:22 CEST 2012

Thanx Justin.
I will check the links..

From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of Justin A. Lemkul [jalemkul at vt.edu]
Sent: Tuesday, June 19, 2012 11:06 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] to know about constraints

On 6/19/12 1:28 PM, Anik Sen wrote:
> Dear gromacs developers,
>                                      This is  Anik. For a certain work with
> nonbonded interactions with alkali halides and water, I need to constrain some
> specific atoms in the energy minimization step. Is there any option to constrain
> the atoms in a specific calculation. The water molecules and other atoms may be
> in movement during the calculation.

I think what you're looking for are "restraints," not "constraints."  Restraints
inhibit motion; constraints fix bond lengths or angles.


Position restraints are a common part of many workflows.  These are likely what
you need.




Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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