[gmx-users] grompp error

[Anton Feenstra]

Dinesh Pinisetty wrote:

> 
> 
> 
> Hello everbody,
>       I am getting following error when I am trying to do energy
> minimization.
> FATAL ERROR: Group protein not found in index file.Maybe you have
> non-default groups in your mdp file while not using the '-n' option of
> grompp.
>   In that case use the '-n' option.
> 
> When I got this error I created an index file and then tried to run grompp
> again using '-n' option also,still I get the same error,Could anyone tell
> me where the problem is:How to sort out this problem.

You use a group name in your .mdp file, e.g. for xtc trajectory writing (xtcgrps),
or temperature coupling. These names must match one of the groups defined by
default (e.g. System, Protein, Backbone), or you must make your own .ndx file
that defines that group.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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