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MDAnalysis / RotamerConvolveMD

Analysis of molecular dynamics trajectories or conformational ensembles in terms of spin-label distances as probed in double electron-electron resonance (DEER) experiments.
https://www.mdanalysis.org/RotamerConvolveMD
GNU General Public License v2.0
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new update-pre branch (distance measurement: MTSL and HN atoms) #12

Closed katrinr closed 8 years ago

katrinr commented 8 years ago

New branch for the usage of RotamerConvolveMD for pre measurements.

orbeckst commented 8 years ago

Please also add a section to the Usage in the README file where you explain what the new scripts do. Basically, ask yourself, what would someone relatively new to the package need to know in order to

  1. decide if they need your script (what's the use case, what's the idea behind it)
  2. run the script
  3. interpret the output (what are the output files, what do they contain, what does it mean)