[gmx-users] Related to g_enemat command

ISHRAT JAHAN jishrat17 at gmail.com
Sat Aug 11 07:20:41 CEST 2018

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
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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