[gmx-users] constraints & cg

Daniel Larsson larsson at xray.bmc.uu.se
Tue Mar 4 19:22:16 CET 2008

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

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

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