Lili Peng wrote:
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?
Define "surface charge" :-)
Mark
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