Package: wnpp Severity: wishlist Owner: Drew Parsons <dpars...@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 observables. * 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.