[gmx-users] constraints & cg

[Daniel Larsson]

On Mar 3, 2008, at 7:28, V. Tanchuk wrote:

> 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.

N.B. constraints and restraints are two different concepts in  
Gromacs. Refer to the manual for closer details.

> Thank you in advance for your help.
>
> Sincerely yours,
> V. Tanchuk
>
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before  
> posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

---

Daniel Larsson
Molecular Biophysics group
Department of Cell and Molecular Biology
Uppsala University

+46-18-471 4006 (phone)
+46-18-511 755  (fax)
http://xray.bmc.uu.se/~larsson
larsson at xray.bmc.uu.se