molPX: Molecular Projection Explorer
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  • molpx.visualize
  • molpx.generate
  • Example Jupyter Notebooks
    • Quick Intro with DiAla
    • molPX and PyEMMA
    • molPX and TICA with BPTI
    • molPX and TICA with DiAla
      • molPX Di-Ala example
      • Paths samples along the different projections (=axis)
      • Let’s do TICA and try to look a the correlations in a TICA analysis
    • molPX and Metadynamics with DiAla
  • About & YouTube Introduction
  • Installation Guide
  • Changelog
molPX: Molecular Projection Explorer
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  • Example Jupyter Notebooks »
  • molPX and TICA with DiAla
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molPX and TICA with DiAla¶

  • molPX Di-Ala example
    • Start from files on disk
    • Featurize to Ramachandran \((\phi,\psi)\)-pairs with PyEMMA
    • Visualize a FES and the molecular structures behind it
    • Visualize trajectories, FES and molecular structures
  • Paths samples along the different projections (=axis)
  • Let’s do TICA and try to look a the correlations in a TICA analysis
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© Copyright 2017, Guillermo Perez-Hernandez Revision 3c886652.

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