molPX: Molecular Projection Explorer
latest
molpx.visualize
molpx.generate
Example Jupyter Notebooks
Quick Intro with DiAla
molPX and PyEMMA
molPX and TICA with BPTI
molPX intro
Intermediate steps: using molpx to generate a regspace sample of the data
Paths samples along the different projections (=axis)
Interaction with
PyEMMA
molPX and TICA with DiAla
molPX and Metadynamics with DiAla
About & YouTube Introduction
Installation Guide
Changelog
molPX: Molecular Projection Explorer
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Example Jupyter Notebooks
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molPX and TICA with BPTI
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molPX and TICA with BPTI
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molPX intro
Input types and typical usecase
Visualize a FES and the molecular structures behind it
Visualize trajectories, FES and molecular structures
Again, we have commented out some parameters that provide more control on the output of
visualize.traj
. Uncomment them and see what happens
Intermediate steps: using molpx to generate a regspace sample of the data
Link the PDF plot with the sampled structures and visually explore the FES
Paths samples along the different projections (=axis)
Link the PDF plot with the sampled paths/structures and visually explore the coordinates (separately).
Interaction with
PyEMMA
Use a clustering object as input
Visual representations for MSMs
TPT Reactive Pathway Representation
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