[gmx-users] compilation of g_hbond after bugfix

bipin singh bipinelmat at gmail.com
Tue May 17 07:40:11 CEST 2011


I want to compile the source code gmx_hbond.c after the below
mentioned bugfix, I have already installed gromacs 4.5.3, how can I
compile only gmx_hbond.c in already installed
gromacs 4.5.3.


>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

Thanks & Regards,
Bipin Singh

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