GROMACS version: 2019.6
GROMACS modification: No
I need to calculate the potential energy of the configurations generated during my MD run according to a different potential. The system comprises spheres interacting via LJ potentials.
I would like to take a simulation that has already been run and recalculate the potential energy for each frame according to a different LJ potential between them. This is required for input to pyMBAR.
Is there a GROMACS utility that I can use to rerun over my trajectory to get this information?
Thanks in advance!