python3-mdtraj

Read, write and analyze MD trajectories in Python

Description

Read, write and analyze MD trajectories with only a few lines of Python code.

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.

MDTraj includes a command-line application, mdconvert-mdtraj, for converting trajectories between formats.

This package installs the library for Python 3, together with the command line utilities mdconvert-mdtraj and mdinspect.

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