Harmonic Force Constants

Axel akoh... at gmail.com
Sat May 10 20:12:51 UTC 2008

On May 9, 2:31 pm, "Jack Shultz" <jackyg... at gmail.com> wrote:
> I'm trying to get the experimental data they reference in
> 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.


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.



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