[gmx-users] T-Coupling groups in NVT

[Shima Arasteh]

Hi,

I am simulating a system of POPC/Water/Ions/protein.
Ions are 1 M NaCL and 3 CL atoms to neutralize the system.

In NVT step, I have coupling groups as :
tc-grps        = Protein POPC    SOL_CL    

comm_grps    = Protein_POPC SOL_CL

when I run the grompp for NVT, I get the error that the 615 Na atoms are not part of any of the T-Coupling groups.

Now, I 'd like to know if I need to couple Na with SOL_CL such as SOL_CL-Na ? Or I need to create a seperate group for Na?

Would you please give me suggestions?
Thanks in advance.

 
Sincerely,
Shima