Potential enhancements to 'hbond' #392
Description
-
nointrareskeyword? - bridging time series?
- Ignore UA - V -UA bridges with nointramol hbond
- allow bridges within one residue
- hbond bridging track atom numbers
- Add option to 'hbond' to only keep series above certain cutoff; Something like
seriescut 0.2which will keep all series with occupancy >= 0.2. - Water-water hbond tracking.
- Record standard deviation for distance/angle.
- 'byresidue' option
- Be able to generate a sparse 2D matrix (by atom or by residue) containing fraction hydrogen bonds present for atom/residue pairs.
- Option to report/calculate hydrogen bonds based on H-A distance.
- Auto-detect solvent hydrogen bond sites.
- Option to print detected donors/acceptors to a file.
- Track bridging interactions of higher orders (e.g. U-V-V-U).