[gmx-users] Related to g_enemat command

[ISHRAT JAHAN]

Thanks Mark
 I also want to calculate total protein osmolyte interaction energy, then
what should i write in group.dat file.
As i have written
3
Protein
Osmolyte
Sol
And after calculation it gives total protein protein, osmolyte osmolyte,
interaction energy.

On Sat, Aug 11, 2018, 12:13 PM Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> You probably ran your simulation on a GPU, which doesn't implement energy
> groups. (You probably missed that your log file has noted that.) You can
> use mdrun -rerun yourtrajectory to recompute these on the CPU.
>
> Mark
>
> On Sat, Aug 11, 2018, 08:21 ISHRAT JAHAN <jishrat17 at gmail.com> wrote:
>
> > Dear all,
> > I am trying to calculated the total protein-protein interaction using
> > g_enemat command. During the calculation following error was encountered-
> > Read 2 groups
> > group 0WARNING! could not find group (null):Protein-Protein (0,0)in
> energy
> > file
> > WARNING! could not find group (null):Protein-non-Protein (0,1)in energy
> > file
> > group 1WARNING! could not find group (null):non-Protein-non-Protein
> (1,1)in
> > energy file
> >
> > Will select half-matrix of energies with 6 elements
> > Last energy frame read 45000 time 100000.000
> > Will build energy half-matrix of 2 groups, 6 elements, over 45001 frames
> > Segmentation fault (core dumped)
> > As i know energy.edr file does not contains groups like null:
> > protein-protein interaction
> > Any help regarding this will be appreciated.
> > Thanks in advance
> >
> > --
> > Ishrat Jahan
> > Research Scholar
> > Department Of Chemistry
> > A.M.U Aligarh
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