any ideas what the below error message can indicate? Step 350755: The charge group starting at atom 44257 moved than the distance allowed by the domain decomposition (2.745686) in direction Z distance out of cell 32.799423 Old coordinates: 4.794 4.299 4.356 New coordinates: -72.747 -69.851 38.291 Old cell boundaries in direction Z: 2.746 5.491 New cell boundaries in direction Z: 2.746 5.491
The system is reasonably equilibrated. It is NOT a gas phase. The listed displacement is NOT possible, according to conventional wisdom. The question is what can make mdrun say that it happens? Thank you. Dr. Vitaly Chaban -- 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
