wuxiao wrote: > Dear users, > > Recently, I encounter a very strange thing while perfoming MD using > GROMACS. With the same minimization parameters, mdrun can generate different > configuration in parallel way or not. It seems that the former one leads to > obvious exploding of the configuration into parts whereas the latter one can > obtain a reasonable configuration. Noted that the system is a polymer > (dendrimer) without pbc. I wonder if this is a bug for MPI of GROMACS. Could > you give me some hints? Thanks a lot for your attention!
This seems wildly unlikely to be the consequence of a bug. Much more likely is that you haven't done what you think you've done. If you can write down your steps with complete command lines, and reproduce your findings, then you're in with a chance of suggesting a bug :-) You'd need to provide a full description of your workflow, and which GROMACS version. Mark _______________________________________________ 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/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/mailing_lists/users.php
