[gmx-developers] adding formal charges in trjconv

Omer Markovitch omermar at gmail.com
Wed Oct 8 11:30:26 CEST 2008

> 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.
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