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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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