[gmx-users] Partial Energy from Traj

[Mark Abraham]

Hi,

You can use trjconv to get that subset from your trajectory, match it to a
.tpr and then use the ideas at
http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy

Mark

On Wed, Apr 1, 2015 at 6:08 PM, xy21hb <xy21hb at 163.com> wrote:

> Dear all,
>
>
> I have a simple protein-in-water binary system.
> I wonder how I can have the absolute energy of water extracted from the
> trajectory,
> though I understand the number may be arbitrary.
>
>
> Thanks,
>
>
> Yao
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>