[gmx-users] ANN: mdtraj 0.3 released
rmcgibbo at gmail.com
Mon Jul 1 09:41:14 CEST 2013
I am pleased to announce the release of mdtraj 0.3.
mdtraj is a library for loading, saving, and manipulating molecular dynamics
trajectories in the python programming language. It supports the RCSB PDB,
Gromacs XTC and TRR, CHARMM / NAMD DCD, AMBER binpos, AMBER
NetCDF and MDTraj HDF5 formats. It based on numpy and cython, and
licensed under the the GPL.
home page: http://rmcgibbo.github.io/mdtraj/
code (github): https://github.com/rmcgibbo/mdtraj
installation: pip install mdtraj
- Cross-format trajectory file support, including memory efficient subsampled
- Fast RMSD calculations via Imran Haque's IRMSD library. This SSE2/3-based
RMSD code computes protein optimal root-mean-square deviations using the
quaternion characteristic polynomial (Theobald QCP) method at 4x the speed
of the original Theobald code.
- mdconvert: a command-line script for converting trajectory files between
all pairs of supported formats.
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