[gmx-users] Determining surface charge of a molecule

[Mark Abraham]

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