MDAnalysis
Trajectory analysis: RMSD, RMSF, contacts and more
MDAnalysis is a Python library for analyzing molecular dynamics trajectories, computing RMSD, RMSF, radial distribution functions, contacts, hydrogen bonds and more. It reads formats from GROMACS, AMBER, NAMD and CHARMM. Trajectory analysis scripts become compact, testable code across simulation engines.
MDAnalysis is being onboarded — request access and be first in line.
At a glance
- Input
- Trajectories with topology (XTC, PSF)
- Output
- Analysis series (CSV, plots)
- Developed by
- MDAnalysis Project
- Published
- MDAnalysis Team, 2023 · 2023
#trajectory-analysis#python#rmsd
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