MDAnalysis — Molecular Dynamics Trajectory Analysis
Overview
MDAnalysis provides a uniform Python interface for reading and analyzing molecular dynamics trajectories regardless of MD engine (GROMACS, AMBER, NAMD, CHARMM, LAMMPS, OpenMM). It represents molecular systems as Universe objects containing an AtomGroup with positions, velocities, forces, and topology data. Trajectories are iterated frame-by-frame or analyzed in bulk using analysis modules for RMSD, RMSF, radius of gyration,
[Description truncada. Veja o README completo no GitHub.]