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 <jishra...@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-requ...@gromacs.org. > -- 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-requ...@gromacs.org.
