makes sense. -- original message --
On 10/31/12 4:21 PM, Christopher Neale wrote: > Well, I thought that it would work for for freeze groups, and that is what I > intended to say. I've used freeze groups > before, but don't have tonnes of experience with them. The gromacs mdp > options page reads as if it should work ( > http://manual.gromacs.org/online/mdp_opt.html#neq ), but if Justin says that > you can not use an index group for freeze groups (only position restraints) > then I suggest that you take his word for it. He answers a lot more posts and > is probably more familiar with the ins and outs of gromacs. > That's not what I meant at all. One can use an index group for freeze groups, as well. The original problem was that apparently the frozen group was not working entirely, so I suggested (as a troubleshooting measure) that the OP use restraints instead to see if the outcome was different. The bizarre behavior before (two molecules moving, but the remainder staying frozen) suggested to me that perhaps there was something going wrong with the initial configuration and I was hoping that, at the very least, using restraints would determine if the configuration was messed up or not amenable to freezing. -Justin -- -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
