I would not use gaff for the water, instead use a well defined and tested
water model. Gaff is intended for molecules without existing models.
On Sun, Sep 22, 2024, 12:50 AM Husak Michal via AMBER <amber.ambermd.org>
wrote:
> I see water atoms are recognized by atomtypes in Antechamber (gaff and
> gaff2)
> as:
> ho-oh-ho
> Insted of correct
> hw-ow-hw
>
> I see in the ATOMDEF files ow is not defined at all for gaff and gaff2
> and I feel hw is incorrectly defined so ho takes priority ...
>
> I can probably fix this definition myself, but it should be fixed in
> future ....
> Help with fixing from experts will be apreciated anyway ...
>
> Related question:
> Did anybody try to modify the antechamber atom and bonds definition files
> for some other force fields (Dreiding, UFF, MMFF96) ?
>
> Michal Husak
> UCT Prague, assoc. professor
>
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Received on Sun Sep 22 2024 - 05:00:01 PDT
