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

[leila salimi]

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
> > --
> > Gromacs Users mailing list
> >
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> > posting!
> >
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> > * For (un)subscribe requests visit
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> > send a mail to gmx-users-request at gromacs.org.
> >
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>