[gmx-users] Determining surface charge of a molecule

[Lili Peng]

It's just the electrical charge on the surface of the molecule, at the
interface between the molecule and solvent.

2009/9/1 Mark Abraham <Mark.Abraham at anu.edu.au>

> 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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