[ Bron: mdtraj ]
Pakket: python3-mdtraj (1.9.5-1)
Verwijzigingen voor python3-mdtraj
Debian bronnen:
Het bronpakket mdtraj downloaden:
Beheerders:
Externe bronnen:
- Homepage [mdtraj.org]
Vergelijkbare pakketten:
Read, write and analyze MD trajectories in Python
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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