[gmx-users] the warning about the -rerun

[XAvier Periole]

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
> 　　　　　　　　wangjy at ciac.jl.cn
> 　　　　　　　　　　2009-06-30
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