I tried to find some reference that uses angular critiria as is being used
in carnal (including Baker and Hubbard's in Prog Biophysics Molec
Biol (1984), Jannet Thornton's in JMB (1994) and Steiner in Angew Chem Int
(2002)). I have seen several types but not the one above. I would be
thankful if anyone can point to a reference that uses angle at donor and
distance between donor and acceptor.
Thanks in advance,
-Sanjeev
PS: To find angle at hydrogen I made the following change in carnal's
hbond.c file:
726: if ((dd = distance(&crd[*d1 * 3], &crd[*a * 3])) >cut ||
727: (aa=angle(&crd[*d1 * 3], &crd[*d2 * 3], &crd[*a * 3]))
728: < angle1) {
729:
It seems to work, but since I do not know C langauge I am not sure if that
is the only change I need to make. I would be grateful if someone can
clarify this also.
Received on Tue Sep 24 2002 - 05:13:05 PDT
