Determine Electric Field Gradients on Atoms

GROMACS version: 2018
GROMACS modification: No

Dear all,

I was wondering if it is possible, or what would be the best strategy, to determine electric field gradients on atoms of a solute in a solvent.

For electric fields, I am just ‘discharging’ the solvent, use -rerun on my MD production run and then calculate the difference of the forces, as all cancel but electrostatics. But I’ve no good idea how to approach field gradients.

Any suggestions?

Best
Jacek