[gmx-users] Problem in NVT equilibration

[Venkat Reddy]

Dear Surinarayanan,
You have to create appropriate index file by grouping solvent and solute
molecules separately (eg: Protein_ligand_membrane      Water_and_ions).


On Mon, Jun 9, 2014 at 12:33 PM, Balasubramanian Suriyanarayanan <
bsnsuri at gmail.com> wrote:

> Dear User
>  I do a protein ligand simulation in a lipid environment.  When I do NVT
> equilibration I get an error message saying "32 molecules are not part of
> any coupling groups".
>
> Do I need to change the .mdp file.
>
> Please clarify.
>
> Regards
>
> Surinarayanan
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-- 
With Best Wishes
Venkat Reddy Chirasani
PhD student
Laboratory of Computational Biophysics
Department of Biotechnology
IIT Madras
Chennai
INDIA-600036