On Thu, Oct 25, 2012 at 3:59 PM, Alex Marshall <amars...@uwo.ca> wrote: > Thanks Justin. I identified the offending waters using vmd (adding 1 to > resID and atom number since vmd starts counting at 0) and checked > confout.gro to make sure the coordinates matched up. I only have one group > for all frozen atoms in the system, and these guys are definitely in it.
Are you using some kind of constraints ? Are you using energy group exclusions to avoid interactions between frozen atoms ? If you search the manual for "frozen" you'll find some warnings and recommendations. Cheers, Bogdan -- 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
