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    18 repositories

    • westpa

      Public
      WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
      computational-chemistrymolecular-simulation
      Python
      •
      MIT License
      •55•195•17•9•Updated Dec 19, 2024Dec 19, 2024

    • DL-enhancedWE

      Public
      Implementing binless WESTPA with DeepDriveMD using the ntl9 SynD object.
      Jupyter Notebook
      •0•1•0•0•Updated Nov 22, 2024Nov 22, 2024

    • msm_we

      Public
      This is a package for doing history-augmented MSM (haMSM) analysis on weighted ensemble trajectories.
      Python
      •
      MIT License
      •1•0•0•0•Updated Nov 20, 2024Nov 20, 2024

    • msm_we_old

      Public archive
      Python
      •
      MIT License
      •7•2•0•0•Updated Nov 18, 2024Nov 18, 2024

    • tutorials

      Public
      Landing Page/HUB for all WESTPA Tutorials
      tutorials
      TeX
      •1•8•0•1•Updated Oct 7, 2024Oct 7, 2024

    • westpa2_tutorials

      Public
      Advanced tutorials for WESTPA 2.0
      Jupyter Notebook
      •10•12•0•0•Updated Oct 1, 2024Oct 1, 2024

    • westpa-test-systems

      Public
      Different WESTPA simulations for quick testing
      Python
      •1•0•0•0•Updated Sep 17, 2024Sep 17, 2024

    • user_submitted_scripts

      Public
      Example scripts for WESTPA submitted by users
      Python
      •12•3•0•2•Updated Sep 16, 2024Sep 16, 2024

    • HIF2alpha_unbinding

      Public
      Files to provide data and analysis transparency accopanying HIF2alpha manuscript.
      Jupyter Notebook
      •1•0•0•0•Updated Sep 9, 2024Sep 9, 2024

    • westpa-logos

      Public
      A repository with source files for WESTPA logos
      0•0•0•0•Updated Aug 8, 2024Aug 8, 2024

    • westpa_tutorials

      Public
      Tutorials and additional documentation for the WESTPA suite
      Jupyter Notebook
      •21•14•0•5•Updated Aug 6, 2024Aug 6, 2024

    • westpa-workshop2024-tutorials

      Public
      WESTPA Workshop 2024 Tutorial Files
      Jupyter Notebook
      •2•0•0•0•Updated Jun 20, 2024Jun 20, 2024

    • h2p-quickstart

      Public
      Quick start script for H2P
      Shell
      •1•0•0•0•Updated Jun 17, 2024Jun 17, 2024

    • westpa.github.io

      Public
      A dummy repository to redirect to the westpa project page.
      HTML
      •0•0•0•0•Updated Nov 30, 2021Nov 30, 2021

    • shared_trajectories

      Public
      A repo for sharing trajectory files with the simulation community.
      0•1•0•0•Updated Dec 9, 2020Dec 9, 2020

    • west_tests

      Public archive
      Regression test suite for WEST Tools
      Python
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Mar 12, 2017Mar 12, 2017

    • west_tools

      Public archive
      Supporting analysis tools for WESTPA (legacy; now merged into westpa)
      Python
      •2•2•2•0•Updated Nov 14, 2016Nov 14, 2016

    • wwmgr

      Public
      Parallel work manager for WESTPA (legacy; now merged into westpa)
      Python
      •
      GNU General Public License v3.0
      •0•2•2•0•Updated Sep 22, 2016Sep 22, 2016