Read, write and analyze MD trajectories with only a few lines of Python code.
With MDTraj, you can
- Read and write from every MD format imaginable (
pdb,xtc,trr,dcd,binpos,netcdf,mdcrd,prmtop, ...) - Run blazingly fast RMSD calculations (4x the speed of the original Theobald QCP).
- Use tons of analysis functions like bonds/angles/dihedrals, hydrogen bonding identification, secondary structure assignment, NMR observables.
- Use a lightweight API, with a focus on speed and vectorized operations.
For details, see the website at mdtraj.org. To get involved, take a look at the github issue tracker and/or the user forums discourse.mdtraj.org.
License: GNU LGPL version 2.1, or at your option a later version of the license. Various sub-portions of this library may be independently distributed under different licenses. See those files for their specific terms.