[gmx-users] constraints & cg

[Justin A. Lemkul]

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
example:

http://www.gromacs.org/pipermail/gmx-users/2003-April/005245.html

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

-Justin

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



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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/

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