GROMACS version: 2020.6
GROMACS modification: No (But I think a modification is required to do what I want)
I’m running a few very long simulations (1μs) and I need the pressure tensor sampled every 2fs. I only need the pressure tensor. The output .edr file would be about 500GB, and I really don’t need most of it. Is there a way to only save certain parameters to the .edr file?
If there isn’t an in-built way to do this (and I suspect there isn’t), has anyone already made a similar modification that I can use? Or, any tips for what exactly needs to be changed in the gromacs code in order to achieve this?
Thanks so much.