> tc-grps = Protein SOL NA+ > tau_t = 0.1 0.1 0.1 > ref_t = 523 523 523
This is a bad idea and we see it regularly on this mailing list. Coupling a single atom to a thermal bath is asking for trouble... what is the temperature of a single atom? Do you really want to be adding/taking random amounts of energy all the time? It's possible this explains your problem when you move to higher temperatures, but it makes everything else you've done suspect as well. A better approach is to couple to Protein and Non-Protein groups. Developers... how about a warning in grompp when a group has less than 10 atoms or some such? Mark _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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
