[gmx-users] Related to g_enemat command

[Mark Abraham]

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
> --
> 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.
>