I'm not a gaff expert, thanks for clarifying that. But I am confused, you
said that gaff does not define ow, so how does it have specialized hw-ow-hw?
Perhaps Junmei can provide help, but you may need to contact him directly.
On Sun, Sep 22, 2024, 7:36 AM Husak Michal <Michal.Husak.vscht.cz> wrote:
> Gaff have parametrization for water in a form of specialized
> hw and ow atoms ...
> I work with small molecular crystals and I do not want to mix multiple
> force fields - I belive gaff and gaff2 should work with their internal
> water parameters ....
>
> Mivhal
> ________________________________
> From: Carlos Simmerling <carlos.simmerling.gmail.com>
> Sent: Sunday, September 22, 2024 1:31:15 PM
> To: Husak Michal; AMBER Mailing List
> Subject: Re: [AMBER] Water not recgnized correctly by atomtypes in
> Antechamber
>
> 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
> <mailto: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 - 05:00:02 PDT
