Harmonic Force Constants

[Axel]

On May 9, 2:31 pm, "Jack Shultz" <jackyg... at gmail.com> wrote:
> 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.

jack,

i suspect that this will not help very much. i doubt
that you'll be able to single-handedly review what has
been done by a large number of people with lots of experience
over a long time and which still has a _lot_ of arbitraryness
included (due to being and underdetermined problem with an
inadequate parameter space). most people that want to learn
"proper" parametrization tend to join the respective groups
for a while (there is a lot of "residual knowledge" at those
sites that is not found in any kind of publication).

i just ran across the following writeup on forcefield parametrization
which gives an interesting and entertaining
summary of force field parametrizations.

http://xray.bmc.uu.se/~calle/md_phd/ff.pdf

enjoy,
    axel.