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 and Metadynamics with DiAla
FES from biased trajectories, too!
We can also visualize the weights together with the CV-trajectories
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molPX: Molecular Projection Explorer
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molPX and Metadynamics with DiAla
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molPX and Metadynamics with DiAla
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FES from biased trajectories, too!
We can also visualize the weights together with the CV-trajectories
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