[gmx-users] constraints & cg

Justin A. Lemkul jalemkul at vt.edu
Tue Mar 4 19:14:04 CET 2008

Quoting "V. Tanchuk" <mail-vtanchuk at voliacable.com>:

> Dear Users,
>     I am trying to minimize Drug - Enzyme Complex with some water molecules
> (4 of them near the binding site). I am trying to use Conjugate Gradfients,
> but I always get a message 'ERROR: can not do Conjugate Gradfients with
> constrains'. The mdp file is from  the "GROMACS Tutorial for Drug - Enzyme
> Complex" and it does not have any constrains. I do not define POSRES or
> POSRES_WATER as well. It would be interesting to know where those constraints
> hide.

There are several discussions in the list archive about this problem, for


Also, I believe this issue has been fixed in the newest version (3.3.3).


> Thank you in advance for your help.
> Sincerely yours,
> V. Tanchuk


Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080


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