g_hbond -dist -ang outputs
There is a significant difference in the length distribution plots (-dist) produced by version 3.3.3 and all of the 4 family, including 4.5.5. This difference is really just a problem with the .xvg legends.
In 3.3.3 the distance distribution values were calculated for "Hydrogen - Acceptor Distance (nm)" and this description is still provided in the legend for 4.5.5, even though the values calculated now are actually "Donor - Acceptor Distance (nm)" and should be labelled as such. If you use -noda in 4.5.5 it will give you an identical distribution to 3.3.3.
Both versions also have the angle distribution plots (-ang) labelled wrongly with "Donor - Hydrogen - Acceptor Angle" instead of "Hydrogen - Donor - Acceptor Angle".
This obviously isn't an urgent issue, but an easily fixed one.
#2 Updated by Justin Lemkul almost 8 years ago
- Assignee deleted (
David van der Spoel)
- Target version changed from 4.5.6 to 4.6
David is the default assignee for anything related to analysis tools. I have de-selected David and added Erik as a watcher for this issue in case he wants to address it. Target version reset for 4.6, as it may get fixed in the course of beta development, but I don't know what the official policies will be (bugs vs. features), especially since this is a rather trivial thing to get wrapped up.