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 -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
