[gmx-users] g_energy (energygrps)

[Atila Petrosian]

Dear Justin

Thanks for your quick reply.

I did before:

Thus, I should obtain new tpr file from new mdp file with the desired
energygrps:

grompp -f new.mdp -c *.gro -p *.top -o new.tpr

Then, I should use

mdrun -s new.tpr -o new.trr -e new.edr -rerun old.trr

Are my manner and commands true?


Best wishes