Binary package “python3-mdtraj” in ubuntu jammy
Read, write and analyze MD trajectories in Python
Read, write and analyze MD trajectories with only a few lines of
Python code.
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MDTraj is a python library that allows users to manipulate molecular
dynamics (MD) trajectories. Features include:
* Wide MD format support, including pdb, xtc, trr, dcd, binpos,
netcdf, mdcrd, prmtop, and more.
* Extremely fast RMSD calculations (4x the speed of the original
Theobald QCP).
* Extensive analysis functions including those that compute bonds,
angles, dihedrals, hydrogen bonds, secondary structure, and NMR
observables.
* Lightweight, Pythonic API.
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MDTraj includes a command-line application, mdconvert-mdtraj,
for converting trajectories between formats.
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This package installs the library for Python 3, together with the
command line utilities mdconvert-mdtraj and mdinspect.