[gmx-users] Coupling groups - Thermostat
s.neumann08 at gmail.com
Tue Jan 10 16:52:02 CET 2012
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?
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