Logo
1.9.7
  • 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
  • mdconvert
  • MDTraj HDF5 Format Specification
MDTraj
  • »
  • Examples »
  • Atom Selection
  • View page source

Atom Selection¶

embed

(atom-selection.ipynb; atom-selection_eval.ipynb; atom-selection.py)

Next Previous

© Copyright 1980, Stanford University and the Authors.

1.9.7
Other Versions