After running for more than 12 hours, the REMD simulation is completed and what I get is 50 log, 50 trr, 50 cpt and 50 tpr files. Not sure if the result is reasonable.
I tried to analyze the result, and after applying demux.pl, two files replica_index.xvg replica_temp.xvg are obtained. My question is how to obtain the structure information? (I will need pdb file). On Thu, Sep 29, 2011 at 6:23 AM, Manuel Prinz <man...@pinguinkiste.de>wrote: > Am Do, 29.09.2011, 01:38 schrieb Mark Abraham: > > If the MPI configuration allows physical processors to be > > over-allocated, then GROMACS is none the wiser. > > Over-allocation is the default in Open MPI[1]. So it's technically > possible to run 50 MPI processes on 2 cores. Whether or not this is a good > idea is left on as an exercise to the reader. ;) > > Best regards, > Manuel > > [1] When not run from a resource manager that takes care of setting the > "right" configuration options. > > -- > 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 > -- Best, Liang Liu
-- 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