林揚善 wrote: > tc_grps = SOL NA+ CL- > > tau_t = 0.1 0.1 0.1 > > ref_t = 300 300 300
I don't know if it's germane to your problem, but this is about the tenth time this month that someone has reported an .mdp file with groups of ions coupled independently to thermal baths. This is a Bad Idea, and means that even if everything else is working correctly, your simulation isn't as close to accurate as you would want. Search the mailing list for reasons why. Mark _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
