Meanwhile, I have been confused with one thing! If I build Gromacs with -DGMX_BUILD_MDRUN_ONLY=on, then I cannot see gmx_mpi. On the other hand, if I remove that switch, then I see gmx_mpi but there no mdrun_mpi.
Can you please clarify that or give me the right document for that. The documentation is really rich and that is confusing for a starter :( Regards, Mahmood On Fri, Oct 21, 2016 at 4:33 PM, Mark Abraham <mark.j.abra...@gmail.com> wrote: > Hi, > > No, that's not general. Your approach is right - edit your .mdp file and > re-run grompp. Just pay closer attention ;-) > > Mark > > On Fri, Oct 21, 2016 at 2:49 PM Mahmood Naderan <mahmood...@gmail.com> > wrote: > > > OK. I verified that the cutoff parameter inside the trp file is Group > > > > mahmood@cluster:gromacs-5.1$ ./bin/gmx_mpi dump -s ~/LPN/topol.tpr | > grep > > cutoff > > ... > > Note: file tpx version 83, software tpx version 103 > > cutoff-scheme = Group > > > > > > > > > > > > Now, according to this reply (by you Mark) > > https://www.mail-archive.com/gmx-users@gromacs.org/msg63038.html, it > > *should be* possible to overwrite the cutoff parameter of the binary file > > as I run the mdrun_mpi (similar to nsteps). > > > > Could you please tell me, what is the correct option for that? I didn't > > find any relevant option for mdrun_mpi. > > > > > > > > > > > > Regards, > > Mahmood > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to gmx-users-requ...@gromacs.org. > > > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/ > Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.