[gmx-users] energy components in g_energy

[Mark Abraham]

The whole energy group. mdrun knows only about atoms, charge groups,
molecules, and other groups you (or the default) defined.

Mark
On Apr 9, 2014 8:12 PM, "Yutian Yang" <yyang18 at syr.edu> wrote:

> Dear all,
>
> I have a single polymer chain system and I need to calculate its
> interaction with the solvent. When I use the g_energy, I get the short
> range LJ for different energy components, as shown in below:
>
> Statistics over 580000001 steps [ 100000.0000 through 3000000.0000 ps ],
> 12 data sets
> All statistics are over 116000001 points
>
> Energy                      Average   Err.Est.       RMSD  Tot-Drift
>
> -------------------------------------------------------------------------------
> LJ (SR)                     -139447         --    328.792   0.232464
>  (kJ/mol)
> Total Energy                -117074         --    404.741  -0.582685
>  (kJ/mol)
> LJ-SR:PEO-PEO              -329.944         --    91.6219    -23.844
>  (kJ/mol)
> LJ-SR:PEO-WF_W             -2612.84         --    155.686    41.2527
>  (kJ/mol)
>
>
> My question is, is the PEO-PEO (the polymer) LJ the energy upon one PEO
> bead then average over all beads or the LJ of the whole chain?
>
> Thank you so much!
>
>
> Sincerely
> Yutian (Shirley) Yang
> Biomedical and Chemical Engineering
> 329 Link Hall Syracuse University
> Syracuse NY 13244
> yyang18 at syr.edu<mailto:yyang18 at syr.edu>
>
>
>
> --
> 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.
>