Bob wrote:
David -- none of the work I just did will be of help to you, since
you have
the H atoms already present. But I'm glad you started this discussion
anyway, because that will certainly be of interest to others.
I really think a simple command such as
connect 1.8 {H and connected(_O or _N)} {_O or _N} HBONDS CREATE
is all you need.
Bob
Ok, I'll try that and let you know how I get on.
However I still might see if there is a student up to integrating the
C code. My colleague tells me that this is quite sophisticated. For
example it calculates the H atoms and deals with the uncertainty in
serines and threonines, by considering three possible rotamers.
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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