[CP2K:1021] Re: Harmonic Force Constants

[Jack Shultz]

I'm trying to get the experimental data they reference in "Development
and Testing of a General Amber Force Field". Just want to see for
myself how this is done and what is required to extend their force
field to new atom types.

GAFF uses three sources of information about equilibrium bond
lengths req: the Amber protein force fields, ab initio calculations
(MP2/6-31G*), and crystal structures. Most of the experimental
data comes from mean values of req obtained from X-ray and
neutron diffraction.25,26

25. Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman,
R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G. J Phys
Chem Ref Data 1979, 8, 619.
26. Allen, F. H.; Kennard, O.; Watson, D. G.; Brammer, L.; Orpen, A. G.;
Taylor, R. J Chem Soc Perkin Trans II 1987, S1.

Jack

On 5/9/08, Jack Shultz <jackyg... at gmail.com> wrote:
> Getting the right paper is proving difficult. I've been doing
>  literature research for roughly 3 days at my job. I can't get all the
>  journal articles I want.
>
>
>  Jack
>
>
>  On 5/9/08, Teodoro Laino <teodor... at gmail.com> wrote:
>  >
>  >  Hi Jack,
>  >
>  >  have a look at the very first papers on the forcefields
>  >  parameterization: just to cite fews AMBER, CHARMM or GROMOS
>  >  (of course there are many others).
>  >  You should find all details on those papers.
>  >  Most of the time, what people call research is just a rediscovery..
>  >  In your case the parameterization of a FF is a quite well established
>  >  technology.
>  >
>  >  Cheers
>  >  Teo
>  >
>  >
>  >  On 9 May 2008, at 19:20, Jack Shultz wrote:
>  >
>  >  >
>  >  > I am trying to find out how to calculate Harmonic Force Constants.
>  >  > Does anyone have experience with this?
>  >  >
>  >  > >
>  >
>  >
>  >
>  > >  >
>  >
>