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 wrote:
> Thanks Mark.
>
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 wrote:
> Hi,
>
> Those water models a
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-r
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,
--
View this message in context:
http://gromacs.5086.x6.nabble.com/Type-of-function-for-bond-or
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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