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@openpathsampling OpenPathSampling

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    7 repositories

    • openpathsampling

      Public
      An open source Python framework for transition interface and path sampling calculations.
      Python
      •
      MIT License
      •49•106•82•20•Updated Nov 17, 2024Nov 17, 2024

    • ops_additional_examples

      Public
      Additional examples illustrating various aspects of OpenPathSampling
      Jupyter Notebook
      •2•0•0•0•Updated Nov 1, 2024Nov 1, 2024

    • openpathsampling-cli

      Public
      Command line tools for OpenPathSampling
      Python
      •
      MIT License
      •2•3•2•1•Updated Aug 30, 2024Aug 30, 2024

    • demo-2024

      Public
      Materials from the talk "OpenPathSampling in 2024 (and beyond!)"
      Python
      •
      MIT License
      •0•0•0•0•Updated Aug 27, 2024Aug 27, 2024

    • ops_tutorial

      Public
      Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling
      Jupyter Notebook
      •11•14•2•1•Updated Jan 14, 2024Jan 14, 2024

    • ops-test-files

      Public
      Storage for large files needed in OPS tests
      MIT License
      •0•0•0•0•Updated Sep 16, 2023Sep 16, 2023

    • mini-tutorials

      Public
      Small, topic-focused tutorials for OpenPathSampling
      Jupyter Notebook
      •
      MIT License
      •2•0•1•3•Updated Jan 4, 2022Jan 4, 2022