[gmx-users] g_enemat error

hugo verli hugo at acd.ufrj.br
Fri Feb 7 19:12:03 CET 2003

Hi to all,

I'm trying to use g_enemat to evaluate the interaction energy between a ligand
and a protein included as groups in the .mdp files. I received the following

>Read 2 groups
>group 0WARNING! could not find group LJ-LR:Protein-Protein (0,0)in energy file
>WARNING! could not find group LJ-LR:Protein-DRG (0,1)in energy file
>group 1WARNING! could not find group LJ-LR:DRG-DRG (1,1)in energy file
>Will select half-matrix of energies with 6 elements
>Last frame read 2000                          
>Will build energy half-matrix of 2 groups, 6 elements, over 2001 frames
>segmentation fault

Some of the energy terms obtained by gmxdump are equal to 0, as I reproduce here
for one step of the calculation:

     Coul-SR:Protein-DRG  -6.12580e+01   4.49248e+06  -1.41392e+06
          LJ:Protein-DRG  -2.34010e+02   2.65849e+06  -3.91510e+06
     Coul-LR:Protein-DRG   0.00000e+00   0.00000e+00   0.00000e+00
     Coul-14:Protein-DRG   0.00000e+00   0.00000e+00   0.00000e+00
       LJ-14:Protein-DRG   0.00000e+00   0.00000e+00   0.00000e+00

Did I made something wrong? How can i fix it?

Thanks in advance,

Hugo Verli.

More information about the gromacs.org_gmx-users mailing list