[gmx-users] Coupling groups

Steven Neumann s.neumann08 at gmail.com
Tue Mar 6 10:21:34 CET 2012

Dear Gmx Users,

I am running my protein with ligand. at the begining of my simulation the
protein is far away from the ligand. Then in about 5-10 ns my ligand binds
to the protein surface remaining there for rest 90-95 ns. Would you adjust
coupling groups in thermostat as:
a) Protein_LIg and Water_and_ions
b) Protein Water_ions_LIG
c) Protein LIG Water_ions

thank you

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