@MDAnalysis

MDAnalysis

MDAnalysis is an object-oriented Python library to analyze molecular dynamics trajectories.

Pinned repositories

  1. mdanalysis

    MDAnalysis is a Python library to analyze molecular dynamics trajectories.

    Python 216 129

  2. RotamerConvolveMD

    Analysis of molecular dynamics trajectories or conformational ensembles in terms of spin-label distances as probed in double electron-electron resonance (DEER) experiments.

    Python 4 2

  3. pmda

    Parallel algorithms for MDAnalysis

    Python 8 5

  • MDAnalysis is a Python library to analyze molecular dynamics trajectories.

    Python 216 129 GPL-2.0 9 issues need help Updated Jul 20, 2018
  • Performance benchmarks of MDAnalysis provided by ASV.

    Shell 1 BSD-3-Clause Updated Jul 19, 2018
  • Parallel algorithms for MDAnalysis

    Python 8 5 GPL-2.0 1 issue needs help Updated Jul 19, 2018
  • MDAnalysis home page mdanalysis.org as GitHub pages.

    JavaScript 5 8 Updated Jul 17, 2018
  • Notebooks for interactive use on https://mybinder.org/

    Jupyter Notebook 2 GPL-3.0 Updated Jun 29, 2018
  • MDAnalysis wrapper around Packmol

    Python 5 Updated Jun 29, 2018
  • Python 7 4 MIT Updated Jun 9, 2018
  • Python bindings for TNG file format

    C 5 1 BSD-3-Clause Updated May 27, 2018
  • DocSearch - Configurations

    220 Updated May 7, 2018
  • Auto-generated docs for MDAnalysis

    HTML 1 Updated May 7, 2018
  • GridDataFormats provides the Python package 'gridData'. It contains a class ('Grid') to handle data on a regular grid --- basically NumPy n-dimensional arrays. It supports reading from and writing to some common formats (such as OpenDX).

    Python 12 7 LGPL-3.0 Updated May 7, 2018
  • A conda-smithy repository for mdanalysistests.

    Shell 5 BSD-3-Clause Updated Apr 22, 2018
  • A conda-smithy repository for mdanalysis.

    Shell 6 BSD-3-Clause Updated Apr 22, 2018
  • gsoc

    Forked from numfocus/gsoc

    Numfocus Google Summer of Code Materials

    TeX 152 Updated Mar 9, 2018
  • hole2

    Forked from osmart/hole2

    Source code for HOLE program.

    Fortran 5 Apache-2.0 Updated Feb 11, 2018
  • A conda-smithy repository for griddataformats.

    Shell 5 BSD-3-Clause Updated Jan 18, 2018
  • A conda-smithy repository for mmtf-python.

    Shell 5 BSD-3-Clause Updated Jan 3, 2018
  • Analysis of molecular dynamics trajectories or conformational ensembles in terms of spin-label distances as probed in double electron-electron resonance (DEER) experiments.

    Python 4 2 GPL-2.0 Updated Oct 20, 2017
  • DSSP - Secondary structure analysis

    C++ BSL-1.0 Updated Aug 10, 2017
  • Python bindings to STRIDE

    Python 1 MIT Updated Aug 9, 2017
  • STRIDE: Protein secondary structure assignment from atomic coordinates

    C Updated Aug 9, 2017
  • Tutorial for MDAnalysis.

    Jupyter Notebook 7 4 Updated Aug 8, 2017
  • Tutorial for SPIDAL presentation at workshop, showing how to use Midas radical.pilot to analyze an ensemble of MD trajectories with Path Similarity Analysis (as implemented in MDAnalysis).

    Python 1 1 BSD-3-Clause Updated Aug 7, 2017
  • SciPy conference proceedings: MDAnalysis paper

    TeX 248 Updated May 3, 2017
  • A conda-smithy repository for rotamerconvolvemd.

    Shell 2 BSD-3-Clause Updated Apr 7, 2017
  • Examples and tutorials of using MDAnalysis

    6 4 GPL-2.0 Updated Jul 21, 2016
  • Accepted proposal for a talk at SciPy 2016

    TeX 1 CC-BY-SA-4.0 Updated Jul 18, 2016
  • port of C++ QuteMol

    Python 2 GPL-2.0 Updated Oct 29, 2015
  • Python implementation of the fast rmsd and optimal rotation matrix method by Douglas Theobald and Pu Liu

    Python 2 4 Updated Apr 3, 2015