[gmx-users] Potential Energy Scan

[Mark Abraham]

Yes. It may be more efficient to group them into a trajectory before
calling mdrun.

Mark
On Aug 2, 2013 7:29 AM, "tarak karmakar" <tarak20489 at gmail.com> wrote:

> Thank you Mark.
>
> So, if I got it properly, for my system (dihedral scanning), I need to
> generate configurations, manually, and then perform this 'single point
> energy calculations' for each of the configurations. If so, then better I
> would opt for a script to do my job.
>
> Regards,
> Tarak
>
>
> On Thu, Aug 1, 2013 at 5:07 PM, Mark Abraham <mark.j.abraham at gmail.com
> >wrote:
>
> > http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy
> >
> > On Thu, Aug 1, 2013 at 7:03 AM, tarak karmakar <tarak20489 at gmail.com>
> > wrote:
> > > Dear All,
> > >
> > > Can anyone guide me how to perform the 'potential energy scan' for a
> > > dihedral of a small molecule in gromacs?
> > >
> > > Regrads,
> > > Tarak
> > > --
> > > gmx-users mailing list    gmx-users at 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-request at gromacs.org.
> > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> > --
> > gmx-users mailing list    gmx-users at 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-request at gromacs.org.
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> --
> gmx-users mailing list    gmx-users at 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-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>