[gmx-users] Switching Group to Verlet

[Mahmood Naderan]

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.abraham at 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.nt at gmail.com>
> wrote:
>
> > OK. I verified that the cutoff parameter inside the trp file is Group
> >
> > mahmood at 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-request at 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-request at gromacs.org.
>