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" <tarak20...@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.abra...@gmail.com > >wrote: > > > http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy > > > > On Thu, Aug 1, 2013 at 7:03 AM, tarak karmakar <tarak20...@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@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 > > -- > > 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 > > > -- > 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 > -- 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
