[CP2K:1024] Re: Harmonic Force Constants

[Jack Shultz]

That was a breath of fresh air ;-)

On Sat, May 10, 2008 at 4:12 PM, Axel <akoh... at gmail.com> wrote:
>
>
>  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.
>
>
>
>
>
>  >
>