[gmx-users] Re: problem on using g_disre of gmx3.2.1

F.Hao at chem.rug.nl F.Hao at chem.rug.nl
Wed Jun 2 12:24:02 CEST 2004

> Is this all 3.2.1?
> Usually problems here are related to the topology. Check whether one of
> the restraints is missing (typically the one with label = 362). This
> check is in g_disre only, not in mdrun or grompp. Maybe it should be in
> the latter...

Thanks, David
        You are right, this problem is due to the 362th NOE restraint 
missing since it is ambiguous with other NOE in the experimental data. 
Maybe it can be omited in the g_disre ... Anyway, it is working fine now.  

Best regards

Yours sincerely

Hao Fan :-)

Drs. Hao Fan                            email F.Hao at chem.rug.nl
Lab. of Biophysical Chemistry
University of Groningen
Nijenborgh 4                            9747 AG GRONINGEN
The Netherlands

Please don't call me on Friday due to the group meeting.

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