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Project Summary

MDAnalysis is an object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, NAMD, LAMMPS, or Gromacs.

It allows one to read molecular dynamics trajectories and access the atomic coordinates through numpy arrays. This provides a flexible and relatively fast framework for complex analysis tasks. In addition, CHARMM-style atom selection commands are implemented. Trajectories can also be manipulated (for instance, fit to a reference structure) and written out.

Some time-critical routines are written in C or Cython and require a working C compiler.

MDAnalysis comes with an expanding library of analysis functions such as RMSD-fitting or analysis of lipid membrane bilayers.

Tags

analysis bioinformatics charmm dcd gromacs lammps moleculardynamics namd python science simulations timeseries xtc

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Languages

Languages?height=75&width=75
Python
86%
JavaScript
9%
4 Other
5%

30 Day Summary

Aug 21 2018 — Sep 20 2018

12 Month Summary

Sep 20 2017 — Sep 20 2018
  • 832 Commits
    Down -219 (20%) from previous 12 months
  • 31 Contributors
    Down -2 (6%) from previous 12 months

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