Bug#962442: ITP: mdtraj -- Read, write and analyze MD trajectories in Python
Owner: Drew Parsons <email@example.com>
* Package name : mdtraj
Version : 1.9.4
Upstream Author : Robert McGibbon and team
* URL : http://mdtraj.org/
* License : LGPL
Programming Lang: Python
Description : Read, write and analyze MD trajectories in Python
Read, write and analyze MD trajectories with only a few lines of
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
* Extensive analysis functions including those that compute
bonds, angles, dihedrals, hydrogen bonds, secondary structure, and NMR
* Lightweight, Pythonic API.
MDTraj includes a command-line application, mdconvert, for converting
trajectories between formats.
Enhances application of lammps, gromacs, and other molecular dynamics
Complements or competes with pymatgen and mdanalysis. We need them all
installable in order to be able to test which one is most useful for a
To be maintained under the Debichem Team.