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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