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
