[gmx-users] Problem in NVT equilibration
venkat4bt at gmail.com
Mon Jun 9 11:31:02 CEST 2014
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.
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With Best Wishes
Venkat Reddy Chirasani
Laboratory of Computational Biophysics
Department of Biotechnology
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