[gmx-users] g_energy error
m21.tang at qut.edu.au
Thu Nov 17 07:06:17 CET 2016
I want to investigate the trend of the potential energy of the protein in my system with water.
I run :
trjconv -f md.trr -o protein.xtc
tpbconv -s topol.tpr -o protein.tpr
mdrun -rerun protein.xtc -s protein.tpr
I got the following errors:
WARNING: there may be something wrong with energy file ener.edr
Found: step=-1, nre=38, nblock=0, time=1.0185e+06.
Trying to skip frame expect a crash though
Then I obtained ener.edr file , and run :
g_energy -f ener.edr -o potential.xvg
I got the same erros.
However, the trend of the obtained potential looks reasonable.
Could anybody give me some suggestions about this?
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