You are right Daniel, there is clearly no need for such parameter... however leap demands it in other cases (e.g. cyclopropane)... so there must be a magic hand behind such selectivity as the info isn't defined in frcmod files...
----- Mensaje original -----
De: "Daniel Roe" <daniel.r.roe.gmail.com>
Para: "AMBER Mailing List" <amber.ambermd.org>
Enviados: Lunes, 29 de Junio 2020 14:54:57
Asunto: Re: [AMBER] ff14SBonlysc + OPC3
On Mon, Jun 29, 2020 at 1:03 PM Matias Machado <mmachado.pasteur.edu.uy> wrote:
> An additional curiosity, neither "frcmod.opc3" nor "frcmod.tip3p" have angle definitions, I mean there is no angle at all, not even set to zero!
Note this is by design since TIP3P and OPC are rigid water models.
There is a "bond" between the hydrogens instead of an H-O-H angle.
This just makes it easier to apply the constraints to keep the water
rigid.
-Dan
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Received on Mon Jun 29 2020 - 12:00:03 PDT
