It seems that your are fine for the energies but the properties
mentioned will be wrong.
On Jun 30, 2009, at 4:48 AM, Jinyao Wang wrote:
hi,gmx-users，
I want to calculate the interaction energy between two group.
So I modify the .mdp file as follows:
energygrps = Protein sol
and make tpr file:
grompp -f md.mdp -c out.gro -p topol.top -o rerun.tpr -n index.ndx
mdrun -rerun md.trr -s rerun.tpr -o rerun.trr -c rerun.gro -e
rerun.edr -g rerun.log
It gives warings:
WARNING: Some frames do not contain velocities.
Ekin, temperature and pressure are incorrect,
the virial will be incorrect when constraints are present.
How can I deal with the warning?
Jinyao Wang
wan...@ciac.jl.cn
2009-06-30
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