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1.9.6
  • Installation
  • New to Python
  • Examples
    • Introduction to MDTraj
    • Atom Selection
    • Finding centroids of clusters
    • Clustering with md.rmsd() and scipy.cluster.hierarchy()
    • Baker-Hubbard Hydrogen Bond Identification
    • Out-of-core calculations with md.iterload()
    • Fraction of Native Contacts
    • Calculating NMR observables with mdtraj.nmr()
    • Running a simulation in OpenMM
    • Principal components analysis (PCA) with scikit-learn
    • Plotting a Ramachandran map with matplotlib
    • Benchmarking MDTraj’s RMSD engine
    • Solvent Accessible Surface Area (SASA) Calculation
    • Memory-limited two pass clustering with scipy.cluster
  • What’s New?
  • Trajectory Reference
  • Analysis Reference
  • Atom Selection Reference
  • Low-level API
  • OpenMM Reporters
  • MDTraj Utils
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  • MDTraj HDF5 Format Specification
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Solvent Accessible Surface Area (SASA) Calculation¶

embed

(solvent-accessible-surface-area.ipynb; solvent-accessible-surface-area_eval.ipynb; solvent-accessible-surface-area.py)

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