I am pleased to announce the release of mdtraj 0.3. Description ---------------- 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 Highlights -------------- - Cross-format trajectory file support, including memory efficient subsampled load operations. - 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. Enjoy! -Robert -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists