ah -- ok, I see. Well, that sounds terrific. I'd be interested just in
peeking at the C code, then, in that case. Just to see what sort of
considerations you made. Who knows. It might be an almost trivial addition
to Jmol.
Bob
On Mon, Nov 10, 2008 at 11:36 AM, David Leader <[EMAIL PROTECTED]>wrote:
> Bob wrote:
>
> It might be interesting to see how the HBplus program works. I see
>
> http://www.csb.yale.edu/userguides/datamanip/hbplus/algorithm.txt
>
> but that suggests there is no energy calculation here, just a set of
> angle/distance rules.
>
> HOWEVER -- NOTE!!! The HBPlus program itself is not public and its code
> should NOT be used in any way in any relation to Jmol. See
> http://www.bio.net/bionet/mm/bio-soft/1994-August/008380.html -- unless
> the
> authors have relaxed those publication parameters.
>
>
> Yes, I know. We used that under license (!) to populate our db and search
> for motifs. However, the C program I mentioned is our property, does energy
> calculations and would seem as good as HB-plus. We would make any port to
> java open source so there would be no problem. I'm going to write a proposal
> tomorrow. Whether we get an interested student is another matter.
>
> David
> ___________________________________________________
>
> Dr. David P. Leader, Faculty of Biomedical & Life Sciences,
> University of Glasgow, Glasgow G12 8QQ, UK
> Phone: +44 (0)141 330 5905
> http://doolittle.ibls.gla.ac.uk/leader
> http://motif.gla.ac.uk/
>
> The University of Glasgow, charity number SC004401
> ___________________________________________________
>
>
>
>
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
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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