Command to calculate energy of newly defined groups from an pre calculated xtc file

User discussions
,
1

GROMACS version: 2018.1
GROMACS modification: No
I have already completed the simulation. But now I am interested in calculating the energy of different system subgroups. I found that I can evaluate the same using gmx mdrun -rerun command.
Do I need to generate a fresh tpr file and feed in the command? How should I extract the new edr file containing the energy of the new subgroups?

Please suggest.

2

Hi,
this post may already answer to one of your questions Calculating vdW and ES energy between molecules

You can use gmx energy to extract energy from energy file *.edr.

\Alessandra