[gmx-users] Determining surface charge of a molecule
lpeng at ucsd.edu
Wed Sep 2 19:03:45 CEST 2009
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
>> charge density across a box system and g_potential can be used to
>> 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" :-)
> gmx-users mailing list gmx-users at gromacs.org
> 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 gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users