[gmx-users] nvt T coupling group problem

neshat haq neshathaq at gmail.com
Sat Jun 1 10:53:37 CEST 2013

Hello everyone
I have a protein with covalently attached prosthetic group.
Now while trying use thermostat I grouped the protein and prosthetic
group though an index file as"Protein_pro"
my Tc group is as"tc-grps        = Protein_pro Non-Protein"
Now issuing the grompp for nvt step, following error is appearing

Atom 1076 in multiple T-Coupling groups (1 and 2)
This is very obvious that the prosthetic group will be in nonprotein index.
The how to couple the prosthetic group and protein together with non
Or is it fine to couple a part of protein (prostheic group) with nonprotein.
Any suggestion will be highly regarded.

Best regards
Neshatul Haque
PhD, Dpt of Biotechnology
university of hyderabad

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