[Date Prev][Date Next] [Thread Prev][Thread Next] [Date Index] [Thread Index]

Bug#962442: ITP: mdtraj -- Read, write and analyze MD trajectories in Python

Package: wnpp
Severity: wishlist
Owner: Drew Parsons <dparsons@debian.org>

* 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
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
* Lightweight, Pythonic API.
MDTraj includes a command-line application, mdconvert, for converting
trajectories between formats.

Enhances application of lammps, gromacs, and other molecular dynamics
simulation suites.

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
given project.

To be maintained under the Debichem Team.

Reply to: