[gmx-users] Mail regarding g_enemat tool

vidhya sankar scvsankar_agr at yahoo.com
Thu Apr 30 13:00:31 CEST 2015

Dear justin Thank you for you reply

Also when i use g_enemat tool as follows 

g_enemat_d -f CNTPEPRSOLIONSfulllatest3.edr -groups group.dat -emat jnnff.xpm

it shows the following error
Opened CNTPEPRSOLIONSfulllatest3.edr as single precision energy file
Will read groupnames from inputfile
Read 2 groups
group 0WARNING! could not find group (null):CYCLIPEPTIDE1-CYCLIPEPTIDE1 (0,0)in energy file
WARNING! could not find group (null):CYCLIPEPTIDE1-CYCLIPEPTIDE2 (0,1)in energy file
group 1WARNING! could not find group (null):CYCLIPEPTIDE2-CYCLIPEPTIDE2 (1,1)in energy file

Will select half-matrix of energies with 6 elements
Last energy frame read 25000 time 50000.000 
Will build energy half-matrix of 2 groups, 6 elements, over 25001 frames
Segmentation fault (core dumped)
though i set 
CYCLIPEPTIDE2as energy groups .my .mdp file whil running MD 

So why it shows error?

Please help me to resolve the problem

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