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 <[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 > _______________________________________________ > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the www interface > or send it to [email protected]. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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