[gmx-users] Type of function for bond or bend in SPC/E or TIP3P model

[Mark Abraham]

Wikipedia seems to have these... http://en.wikipedia.org/wiki/Water_model.
The authors of a technique using  a version of SPC/E will have to have
referred to the parameterization of that model, whether flexible or not.

Mark


On Tue, Feb 18, 2014 at 2:38 PM, leila salimi <leilasalimi at gmail.com> wrote:

> Thanks Mark.
> Could you send me the reference that SPC/E is a rigid model?
> I heard that SPC/E is a flexible model and I am doing simulation with
> gromacs and CP2K with this model without constraint.
>
> Regards,
> Leila
>
>
> On Mon, Feb 17, 2014 at 2:36 PM, Mark Abraham <mark.j.abraham at gmail.com
> >wrote:
>
> > Hi,
> >
> > Those water models are rigid, so the question doesn't really apply. But
> you
> > can see in their .itp files what they would use if they were flexible,
> > which tends to be the kind of thing you suggested. The bonded function
> type
> > numbers can be looked up in tables in manual section 5.7, which
> > cross-references the equations in chapter 4.
> >
> > Mark
> >
> > On Mon, Feb 17, 2014 at 11:56 AM, leila salimi <leilasalimi at gmail.com
> > >wrote:
> >
> > > Dear All,
> > >
> > > I would like to be sure about the formula for Bond and Angle in itp
> > files,
> > > like for SPC/E or TIP3P?
> > > Is it like a harmonic form 1/2*K*(R-R0)^2 or K*(R-R0)^2  ?
> > >
> > > Thanks very much and regards,
> > > Leila
> > > --
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