[Xplor-nih] more HBDB, having trouble with segments

[Charles at Schwieters.org]

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Hello James--

> 
> 
> And when I run the test minimisation script modified for my
> setup. Although the hbdb is called it doesn't calculate the H-bonds
> using the free format and the hbdb energy is 0. I also tried   segm =
> P and nothing either.

It's possible a bug in the hbdb term, and possibly some mistake of
yours. If you send a complete non-working example to
ftp://dcb.cit.nih.gov/pub/schwitrs/incoming/ I will take a look.

> 
> Furthermore, has anybody got it working in the fixed Hbond list mode?
> 

this should work. An example is in the test/hbdb2.inp script.

Also, I think the hbdb problems which Matthias Buck encountered have
been fixed.

best regards--
Charles
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