[gmx-developers] adding formal charges in trjconv

[Omer Markovitch]

>
>
> I just checked the pdb file format.
> There is a filed of two characters for the charge of an atom.
> But this would only be an integer charge, i.e. the charge of an ion.
> Is this what you want, or do you want the partial charges of each atom?
>
> Berk


This is what I intended (charge of an ion).
Or maybe add either option to trjconv?
Thanks! Omer.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20081008/d59b1d4c/attachment.html>