Dear Gmx Users, My system includes: ions, water, two tubes made of carbon atoms, protein. I would like to run NVT (and then NPT) with position restarined dynamics of my protein and tubes. I am wondering whether this approach is good (two coupling groups: Protein_Tubes and Water_and_ions??
My thermostat in mdp file: Temperature coupling is on tcoupl = V-rescale ; tc_grps = Protein_Tubes Water_and_ions ; two coupling groups tau_t = 0.1 0.1 ; time constant ref_t = 298 298 ; reference temperature Please, let me know whether this apporach is ok. How can I set tc_grps when I want to add ligand? Steven
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