mdtraj

There are 0 repository under mdtraj topic.

• mdtraj / mdtraj

  An open library for the analysis of molecular dynamics trajectories

  dihedral-anglesmdtrajmolecular-dynamicsmolecular-dynamics-trajectoriespdbpdb-filespythonrmsd
  Language:Python 557

• Marcello-Sega / pytim

  a python package for the interfacial analysis of molecular simulations

  simulationsmolecular-dynamicsdata-analysismdanalysisgromacsnamdcharmmlammpsinterfacesscientific-computingwillard-chandlermolecular-simulationsmdtrajinterfacial-atomsopenmmpythonsasa
  Language:Python 76

• choderalab / fahmunge

  Tools for Munging Folding@Home datasets

  foldingathomepythonmdtrajfahpipeline
  Language:Python 4

• paulshamrat / ColabMDA

  User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide

  gromacsmdanalysismdtrajcolab-tutorialcheminformaticsprotein-structurepython
  Language:Jupyter Notebook 4

• ravenswing / mdsaps

  Molecular Dynamics - Simulation Analysis and Preparation Suite

  amberbiophysicsgromacsmdanalysismolecular-dynamicspython3pythonsciencemdtrajmetadynamicsplumed2
  Language:Python 2

• matsunagalab / tutorial_analyzingMDdata

  Google colab notebooks for typical MD trajectory analysis routines with Python

  mdtrajmolecular-dynamicsscikit-learntutorial
  Language:Jupyter Notebook 1

• ravenswing / phd_tools

  Auxiliary tools and scripts initially made for my PhD projects.

  bashbiophysicsjupyter-notebookmdanalysismdtrajmolecular-dynamicspythonsciencehpcslurmmetadynamicsplumed2
  Language:Jupyter Notebook 1

• ShuklaGroup / optimalProbes

  https://github.com/ShuklaGroup/optimalProbes/wiki

  genetic-algorithmmsmbuilderdeermdtrajoptimalprobesoptimal-probes
  Language:Jupyter Notebook 1

• gilga001 / HPCandBigDataPipeline

  A published paper in PEARC18: Combining HPC and Big Data Infrastructures in Large-Scale Post-Processing of SimulaBon Data: A Case Study

  apachesparkbigdatahpcmdtrajpostprocessingsimulationpython
  Language:Python 0