[gmx-users] Related to g_enemat command
Mark Abraham
mark.j.abraham at gmail.com
Sat Aug 11 08:43:26 CEST 2018
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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