Hi Gromacs users, Is there a way to determine the surface charge of a molecule solvated in a water box? I'm aware that g_density can be used to determine the electronic charge density across a box system and g_potential can be used to determine the electrostatic potential across the box. Is there a way to determine just the surface charge of a molecule itself, neglecting the solvent? Or should I resort to software like APBS?
Thanks in advance, L
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