Write forces into gro file

User discussions
1

GROMACS version: 2020
GROMACS modification: No

Dear all,

I would like to separate a trajectory into separate gro files with coordinates and forces (instead of velocities) - alternatively just writing a gro-like file of forces only, i.e.:

Number Atomname/type … x_force y_force z_force

Am I right that the gro format does not accept forces to be written and I would have to use gmx traj to write the forces that I am interested in? With that output from gmx traj I would have to reformat the forces into something that looks like described above?

Thanks in advance for any advice.

Best,
Jacek

2

What’s your use case? Maybe we can suggest an easy workflow.