Re: [gmx-users] Important bugfix for g_hbond

Hi, It's a matter of how you count the hbonds. One water can participate in four hydrogen bonds (sort of); two as an acceptor, and two as a donor. But that leads to double counting of hbonds if we think that Nmax = Nwater*4. Analogously: if a long line of people are connected by holding hands

Re: [gmx-users] Important bugfix for g_hbond

Hi Erik and others, After the bugfixed, I still have one problem: the average HB per SPC/E water is calculated to be ~1.8 in a pure water system from g_hbond, which has been previously reported to be 3.6 (Kumar, Schmidt & Skinner JCP, 2007, 126, 204107) . I have no idea where the difference co

[gmx-users] Important bugfix for g_hbond

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 patc