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 <[email protected]>
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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