[gmx-users] Re: graphite and pi density
vvchaban at gmail.com
Thu May 20 20:44:29 CEST 2010
> 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?
Looks interesting. How did you estimate this charge of -0.5 ?
Dummy atoms in gromacs should be useful to do what you want.
Dr. Vitaly Chaban
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