I general, I have good results with coupling Ions together with the water.
Dipl.-Inf. Gunther Lukat [email protected] www.aplvoro.org Am 21.03.2013 um 13:56 schrieb Shima Arasteh <[email protected]>: > 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 -- 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
