How to get .edr file with only .xtc or .tpr?

User discussions
1

GROMACS version: 2024
GROMACS modification: No
Hello, I have done a simulation and somehow I only downloaded the xtc, tpr, topol, index files, and lost the rest. Can I get the edr file back from these files? Thanks in advance

2

You cannot re-create the edr file as such. If that was possible the file would not be necessary. You’ve got two options:

  1. You can use gmx mdrun -rerun to regenerate parts of the energy file based on the trajectory. This might work well if you’re frames are written with short intervals. See Useful mdrun features - GROMACS 2024.3 documentation for more information and caveats.
  2. You can redo simulation with the tpr file, but that means that you are starting from the beginning again.
3

is there any other way to get energies information, such as kinetics, conserved energy etc from those files?

4

As far as I know, you need to redo the simulation for that. Unfortunately, it’s difficult to avoid data loss when files are deleted.

5

okay thank you so much for the answer