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mdanalysis

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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 ... [More] 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. [Less]

5.0
 
  0 reviews  |  2 users  |  46,907 lines of code  |  0 current contributors  |  Analyzed 3 days ago
  simulations science timeseries analysis namd python xtc dcd bioinformatics moleculardynamics charmm lammps 1 more...
 
 
 
 

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