[ghemical-devel] Specifying state of atom

[Tommi Hassinen]

Hello,

you should set the atom's formal charge into

 	atom::formal_charge

which has type "int".

This formal charge is a new feature and I can't guarantee that it is 
always correctly handled (now) but at least for the future that is the 
correct place.

Regards,

 	Tommi


On Tue, 20 Feb 2007, Per Jr. Greisen wrote:

> Hi,
>
> I am using ghemical to create input for GAMESS. How do you specify the state
> of the atom f.ex. Zn2+ or O2-
>
> Thanks in advance
>
> -- 
> Best regards
> Per