[gmx-users] Coupling groups for nvt equilibration

[neeru sharma]

Dear Gromacs users,


I am simulating a system containing a protein with covalently attached Mg
in complex with GDP.

For nvt equilibration, I have taken protein+Mg+GDP as the single group and
Water+ions as the other. The corresponding block from the .mdp file is
below:

-- ; Temperature coupling is on
tcoupl      = V-rescale
tc-grps     = Protein_MG_GDP Water_and_ions



Is this coupling method correct, to treat Protein and Mg as different
quantities?


Thanks
---

Neeru Sharma
Pune (India)
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