[gmx-users] Re: about position restraints in gromacs

[K.A.Feenstra]

Fatma Briki wrote:
> 
> Dear developper,
> I have used GROMOS for many years, and I am a gromacs user since some
> months, and I'm trying to use position restraints other than with the
> default options (on a group of atoms;the backbone for example and with a
> given force constant other than 1000). Despite all the tries that I did,
> modifying the atoms group or the force constant, I have allways the same
> result: same structure and same constraint energy. Could you help me
> please?
> 
> P.S:
> these are the options that I use:
> - Define Dposres in .mdp file
> - create an index file containing the given group with make_ndx
> - generate constraint position file using genpr with the given force
> constant
> - inclide the constraint position file in the topology file (.top)
> - using grompp with the resulting top file

 From this info, I can't tell that you are doing anything wrong.

But actually this type of questions should be asked on the gromacs 
users list (gmx-users at gromacs.org). Subscribe online at www.gromacs.org

-- 
Groetjes,

Anton
 _____________ _____________________________________________________
|             | Anton Feenstra       Dept. of Biophysical Chemistry |
|  _   _  ___,| K.A.Feenstra at chem.rug.nl    University of Groningen |
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| \_/ \_/ | | | http://md.chem.rug.nl/~anton        The Netherlands |
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