Re: [PyMOL] [PyMol] Changing atom charges using the command line

[Thomas H. <sp...@us...>]

use the `alter` command to set `formal_charge`:

alter sele, formal_charge=0
alter sele, formal_charge=1
alter sele, formal_charge=-1

Cheers,
  Thomas

On Mon, Jul 26, 2010 at 7:34 PM, Davide Cruz <dav...@gm...> wrote:
> Hello there,
>
> Is there a command to change the charge of a picked/selected atom? I want to
> write a script that adds different protonation states to each molecule of a
> (large) library, and the best method I know is changing the charge of a
> picked atom, and then using h_fill to add the hydrogen atoms. But I don't
> know the command to change the charge and now I'm stuck.
>
> Please help
>
> Thanks
>
> Davide Cruz