[gmx-users] Important bugfix for g_hbond

Erik Marklund erikm at xray.bmc.uu.se
Tue May 10 15:08:42 CEST 2011


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
erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/

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