[gmx-users] Membrane protein tutorial
Mark.Abraham at anu.edu.au
Thu Apr 9 07:24:47 CEST 2009
Pawan Kumar wrote:
> Hello sir,
> Thanks for your reply.
> I have used this .mdp file. Is there anything wrong in the mdp file
> which I am using ?
No, but the manner in which you are using groups in that .mdp file isn't
consistent with the way you've defined them in your index file - like I
said last time:
> You can't have the same atom in multiple groups used for the same
> purpose within mdrun (e.g. T-coupling or energy). I guess you've
> constructed your index file in a manner that is inconsistent with
> your use of it.
The GROMACS error message could certainly be more helpful here - naming
the groups and what you're using them for, but in your case this is not
impeding your troubleshooting.
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