[gmx-users] Determining surface charge of a molecule

[Mark Abraham]

Lili Peng wrote:
> It's just the electrical charge on the surface of the molecule, at the
> interface between the molecule and solvent.

So using a point-charges MD model, you define your interfacial atoms and 
sum them.

Mark

> 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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