[gmx-users] How to calculate energy after production MD

[Mark Abraham]

Hi,

You need to define an index group, use it in a new .mdp file as an energy
group, and then follow
http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy

Mark

On Sun, Jan 4, 2015 at 3:58 PM, Navneet Chaturvedi <14.navneet at gmail.com>
wrote:

> Hi
>
> I need to calculate potential energy of particular part of protein after
> production MD (say helix region residue from 1-31). Could anyone please
> help me?
> Thank you
>
>
> --
> *Your Sincerely*
>
> *Navaneet Chaturvedi*
> Dr Gali Prag
> Department of Biochemistry & Mol Biology, Sherman Building
> Tel Aviv University, Tel Aviv 69978
> Israel
> Email: navaneettau at post.tau.ac.il
> Contact (Israel): +972 (0) 547387142
>              (India):  +91 9451067728
> Skype: navneetonskype1
> --
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