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Published 20 hours ago • verified publisher icon LoLab-MSM

Support for other trajectory manipulation backends.

Open blakeaw opened this issue 6 years ago • 0 comments

Currently PyBILT uses MDAnalysis as the backend for trajectory processing. It might be a nice upgrade to detach PyBILT from specifically needing MDAnalysis and allow it to use other trajectory analysis tools as the backend. The primary ones I am thinking of are that might be nice options are:

  1. MDTraj http://mdtraj.org/1.9.0/
  2. VMD http://www.ks.uiuc.edu/Research/vmd/current/ug/node160.html
  3. pyLOOS http://loos.sourceforge.net/building.html#building_pyloos

Of the three listed above MDTraj would probably be the best to start with.

blakeaw avatar Mar 12 '18 23:03 blakeaw