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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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update-pre #11

Closed katrinr closed 8 years ago

katrinr commented 8 years ago

Update of RotamerConvolveMD to use the rotamer library for the calculation of distances between MTSL (N1) and HN atoms of the protein. This can be used for the comparison with experimental PREs (paramagnetic relaxation enhancement). Mainly convolve-mtss-rotamers_pre.py and convolve_pre.py are added which can be called with test_mtssl_pre.sh.

orbeckst commented 8 years ago

@katrinr can you please rebase against master?

kain88-de commented 8 years ago

To do a rebase

git branch update-pre-backup  # just in case the rebase goes wrong
git remote update  # make sure we know about the most recent changes
git rebase upstream/master # assuming your upstream remote points to this repo
# git might tell you about problematic files now. Open them and fix them (see links below)
# after you have fixed all conflicts
git rebase --continue
# repeat the last two steps until git tells you the rebase is complete.

how to deal with conflicts starting from section 'complete-crazy-experiment'

what is rebasing

If anything goes wrong you still have the backup branch with your original history.

orbeckst commented 8 years ago

@katrinr I will close this PR because it is superseded by your #12