[gmx-users] no pr.gro file for energy minimization

Lara Bunte lara.bunte at yahoo.de
Mon May 28 17:21:35 CEST 2012


After equilibrating the water around my molecule I want to run the MD simulation. In my tutorial this is primed with:

grompp -f run.mdp -p topol.top -c pr.gro -o run.tpr

I don't have this pr.gro file but I have a pr.tpr file. Could I use this one? It seems GROMACS accepts this but I don't know whether this is good.

I have this pr.tpr file because I used in the equilibrating the water procedure the command

grompp -f pr.mdp -p topol.top -c em.gro -o pr.tpr

Thanks for help

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