[gmx-users] Value for bonded force constant (Kb)

[raja]

Hi Mr Tsjerkw,   
Thanks for your mail. Infact I intented to attach
the reference link but I missed it. Anyway here is the link where I
taken
the value of Kb. Infact the reference only talk between Fe and O atoms.
I belive this value will be more reasonably for my purpose. I will
update the outcome of the result of MD using this restraints after my
work completes.

In mean time here is the reference link "
http://www.jbc.org/cgi/content/full/280/51/42188 "

For quick find out on the page , use this key work "force constant of 
4.0 kcal/mol/Å2" and please let me know the validity of my judgement.

With Thanks !
B.Nataraj



On Wed, 10 May 2006 13:50:17 +0200, "Tsjerk Wassenaar"
<tsjerkw at gmail.com> said:
> Hi Raja,
>
> No objections from my side. But if you could also include the
> references resulting from your literature study, that would be nice to
> have in the archive (may save somebody searching the literature to
> find some iron - ligand parameters).
>
> Cheers,
>
> Tsjerk
>
> On 5/10/06, raja <raja_28 at fastmail.us> wrote:
> >
> > Hi gmxions, Based on the litterature search , I am going to use Kb
> > value of " 4 Kcal/mol A2" (1673.6 KJ/mol nm2)as harmonic bonded
> > force field constant(type 6) for restraining distance of Fe(II)
> > ligated with atoms of 2 Nitrogen  and  1 Oxygen. If any one having
> > objection please correct me ):  .
> >
> >
> > With thanks !
> > B.Nataraj
> > --
> >   raja raja_28 at fastmail.us
> >
> > --
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>
>
> --
>
> Tsjerk A. Wassenaar, M.Sc. Groningen Biomolecular Sciences and
> Biotechnology Institute (GBB) Dept. of Biophysical Chemistry
> University of Groningen Nijenborgh 4 9747AG Groningen, The Netherlands
> +31 50 363 4336
-- 
  raja
  raja_28 at fastmail.us

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