Force Extraction

User discussions
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1

GROMACS version: 2024.2
GROMACS modification: No

Hi, I am trying to extract the computing forces after simulation as combined and the different forces which are combined. I was able to some of the forces like Non-Bonded Long Range etc., from the “src/gromacs/mdlib/sim_util.cpp” but when I add them, they don’t result into the same as combined force. So, what are the different forces that I need and where can I find them?

Thanks.

2

This is extremely hard to obtain from the code.

It might be simpler to modify your topology to turn off components and then use gmx mdrun -rerun to produce the forces.

3

Ok. BTW is it possible to dump individual forces (components) instead of combined using gmx? Actually, need to verify the individual forces that I am trying to simulate using the force equations through a python-based project.