[gmx-users] Interaction energy..

Justin Lemkul jalemkul at vt.edu
Fri Oct 5 22:31:48 CEST 2012

On 10/5/12 1:26 PM, rama david wrote:
> Hi,
>   I got the result by g_energy.
> Thank you for these .
> but when I used g_enemat with the edr file ( out put from mdrun -rerun )
> g_enemat -f ener.edr -groups groups.dat
> i got following out put
> roup 0WARNING! could not find group (null):extra34-extra34 (0,0)in energy
> file
> WARNING! could not find group Coul-SR:extra34-energy (0,1)in energy file
> WARNING! could not find group LJ-SR:extra34-energy (0,1)in energy file
> WARNING! could not find group (null):extra34-energy (0,1)in energy file
> group 1WARNING! could not find group (null):energy-energy (1,1)in energy
> file
> Will select half-matrix of energies with 4 elements
> Last energy frame read 50000 time 10000.000
> Will build energy half-matrix of 2 groups, 4 elements, over 50001 frames
> Segmentation fault (core dumped)
> i used the following groups.dat file
> 2
> extra34
> energy
> What is reason for the error ?? Is I did any mistake again??

It seems as though the requested energy groups do not exist, though if you have 
obtained quantities through g_energy, this doesn't make much sense.  Can you 
please provide the list of energy terms in the .edr file (from the g_energy 
screen output)?



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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