[gmx-users] the warning about the -rerun
x.periole at rug.nl
Tue Jun 30 08:23:48 CEST 2009
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:
> 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
> wangjy at ciac.jl.cn
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