[gmx-users] How can I calculate Potential Energy of the segment divided by index file?

Amir Zeb zebamir85 at gmail.com
Fri Jan 6 02:21:04 CET 2017


According to the best of approach, you may prompt to a list after putting
the concerned command and you should select the desired group number like
one which you have specified for potential energy in you index file.

All the best


On Thu, Jan 5, 2017 at 12:58 PM, 大木啓輔 <keisuke.ohki at keio.jp> wrote:

> Dear Gromacs users
> I want to calculate Potential Energy of segment of the structure.
> For example, segment that coordinations in z axis are 7.2 Å in the
> structure.
> I could specify that segment of atom numbers by writing index file.
> But gmx energy has no option of specifying segments by index file.
> Then, how should I get the Potential Energy of segments?
> Could you tell me how to solve this problem, please?
> Sincerely.
> Keisuke Ohki.
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