[gmx-users] Potential Energy Scan

[tarak karmakar]

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
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