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Analyzed 11 days ago. based on code collected 11 days ago.

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
91%
C
8%
3 Other
1%

30 Day Summary

Feb 28 2020 — Mar 29 2020

12 Month Summary

Mar 29 2019 — Mar 29 2020
  • 320 Commits
    Down -408 (56%) from previous 12 months
  • 43 Contributors
    Up + 9 (26%) from previous 12 months