Hi,
There have been reports about inconsistencies between older (<= 4.0.7?)
and newer versions of g_hbond, where the older seem to have been more
reliable. I found and killed the bug that caused the newer versions to
miscount the hbonds. Checkout release-4-5-patches to get the bugfix, or
patch it yourself by commenting out line 1497, which reads "return hbNo;":
if (bBox){
if (d>a && bMerge && (bContact || isInterchangable(hb, d, a,
grpd, grpa))) { /* acceptor is also a donor a\
nd vice versa? */
/* return hbNo; */
daSwap = TRUE; /* If so, then their history should be filed
with donor and acceptor swapped. */
}
Simple as that.
--
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
er...@xray.bmc.uu.se http://folding.bmc.uu.se/
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