GROMACS version: 2024.1
GROMACS modification: No
Hello,
Is there any way to generate just the .edr files from the other mdrun outputs?
Thank you in advance.
Yes, performing a rerun (running gmx mdrun with the -rerun ...xtc option) will produce new .edr files. Mind that you might need to adjust a few .mdp settings, like how often the energy is calculated.
On top of that, your .edr output frequency will now be determined by the frequency of your .xtc output. On the flipside, for most processes the correlation time is long enough that you would get correlated frames anyway.
If what you need is individual contributions from those .edr files, there’s a fast way of extracting these with Gromologist (which runs the same protocol under the hood):