Dear Stefan, the charges are normally calculated using ab initio
calculations for the ligands (using RESP, CHelpG etc) or semiempirical, for
too big systems they can be estimated with methods like Gasteiger-Marsili
(provided by antechamber)
Hope this helps
Lorenzo G.
Il mar 9 giu 2020, 07:52 Stefan Menzel <stefan.menzel.uni-ulm.de> ha
scritto:
>
> Dear Amber Mailing List,
>
> Where can I find the charge parameters for the Generalized Amber Force
> Field?
>
> I only have AmberTools and the gaff.dat file.
>
> Thank you & Best Regards,
> Stefan
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Received on Tue Jun 09 2020 - 00:00:03 PDT
