Re: [gmx-users] the warning about the -rerun

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

[gmx-users] the warning about the -rerun

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 rer