I think it could be tricky for a few reasons. Opc has 4 points, tip3p has
3. They have different geometries but I don't think the code supports using
both models simultaneously due to parameter name overlap. Also they may
exchange, would maybe you could prevent but is still not trivial. You may
want to consider using opc3 for this application.
On Sat, Jun 8, 2024, 9:22 PM Abdelrahman, Noureen via AMBER <
amber.ambermd.org> wrote:
> Hello all,
>
> Is there a way I can transform opc water atoms to tip3p? I am trying to
> use Terachem on a system, and I want to include water molecules in my QM
> region, but Terachem doesn't work with OPC. So I am wondering if there's a
> way to transform those specific water molecules that I want to include into
> TIP3P for Terachem to run?
>
> Thanks,
> Noureen
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>
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Received on Sat Jun 08 2024 - 20:00:02 PDT
