[gmx-users] Determining surface charge of a molecule

[Lili Peng]

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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