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MDTraj: A modern, open library for the analysis of molecular dynamics trajectories

Project Description

MDTraj is a python library that allows users to manipulate molecular dynamics (MD) trajectories and perform a variety of analyses, including fast RMSD, solvent accessible surface area, hydrogen bonding, etc. A highlight of MDTraj is the wide variety of molecular dynamics trajectory file formats which are supported, including RCSB pdb, GROMACS xtc, tng, and trr, CHARMM / NAMD dcd, AMBER binpos, AMBER NetCDF, AMBER mdcrd, TINKER arc and MDTraj HDF5.

Release History

Release History

This version
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1.9.1

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1.8.0

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1.7.2

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1.6.1

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1.6.0

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1.5.1

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1.5.0

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1.4.2

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1.4.1

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1.4.0

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1.3.0

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1.2.0

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1.1.0

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1.0.0

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0.9.0

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0.8.0

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0.7.0

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0.6.1

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0.6.0

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0.5.1

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0.5.0

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0.4.3

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0.4.1

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0.4.0

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0.3.1

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0.3

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File Name & Checksum SHA256 Checksum Help Version File Type Upload Date
mdtraj-1.9.1.tar.gz (2.0 MB) Copy SHA256 Checksum SHA256 Source Sep 4, 2017

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