Probably not. I didn't realize we were talking about quite so many nodes.
Still, the UFF field is interesting because it might work with any geometry
-- leaving angles out all together. We might have to add something to get
it to ignore certain energy components. Angles and dihedrals, for instance.
On Mon, Oct 6, 2014 at 9:55 AM, Rolf Huehne <rhue...@fli-leibniz.de> wrote:
> On 10/06/2014 02:22 PM, Robert Hanson wrote:
> > On Mon, Oct 6, 2014 at 6:32 AM, Rolf Huehne <rhue...@fli-leibniz.de>
> wrote:
> >
> >> Hi developers,
> >>
> >>
> >> Q: I was wondering if it might be possible to achieve this by tuning the
> >> 'minimize' command with some extra parameters or maybe by enabling to
> >> define a custom 'minimize' function?
> >>
> >>
> > I think if you did UFF minimization you could adapt
> > j2s/J/minimize/forcefield/data/UFF.txt to just about anything you wanted
> to.
> >
> Bob, do you really think that it will be possible to adapt the
> parameters in the UFF file to cope with "atoms" that can have several
> hundred or even thousands of "bonds" and get a reasonable network layout?
> At a first glance it doesn't look very likely for me. But I must admit
> that I have never dealt with UFF or something similar before.
>
> Regards,
> Rolf
>
> --
>
> Rolf Huehne
> Postdoc
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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