[gmx-users] Dynamics with positions restrained

[David]

On Fri, 2002-08-30 at 17:11, Tanos C. C. França wrote:
>             Dear users,
> 
>             Is that possible to perform, using GROMACS, a MD in a
> protein with all residues except the ones of the active site
> restrained?????  If so, could someone teach us how to proceed to
> achieve that???????
First use make_ndx to make an index file specifying the residues to be
restrained, and then use genpr to generate a corresponding posre.itp
file.

> 
>             Thanks a lot in advance.
> 
>             Tanos C. C. França
> 
>             IME – Rio de Janeiro - Brazil
> 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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