[gmx-users] Re: graphite and pi density

[Vitaly Chaban]

> I want to put charge (as pi density) on each carbon atom at 1 A top and
> below of each carbon atom of graphaite sheet. Basically I want put a atom,
> X, with charge -0.5 and mass 0 at 0.5 A  below and above the carbon atom.
>
> How can I do this?
> Thanks
> Nilesh


Hi Nilesh,

Looks interesting. How did you estimate this charge of -0.5 ?

Dummy atoms in gromacs should be useful to do what you want.

~Vitaly

--
Dr. Vitaly Chaban