[gmx-users] the warning about the -rerun

Jinyao Wang wangjy at ciac.jl.cn
Tue Jun 30 04:48:00 CEST 2009


    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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