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    13 repositories

    • claude-biokt-slides

      Public
      Claude Code seminar slides for biomolecular simulation and computational chemistry
      TeX
      •
      Other
      •0•1•0•0•Updated Jun 26, 2026Jun 26, 2026

    • Skills-BIOKT

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Jun 26, 2026Jun 26, 2026

    • MasterMSM

      Public
      Python package for generating Markov state models
      molecular-dynamicsmarkov-state-modelprotein-folding
      molecular-dynamicsmarkov-state-modelprotein-folding
      Python
      •
      GNU General Public License v2.0
      •7•17•0•1•Updated Jun 11, 2026Jun 11, 2026

    • MartiniSurf

      Public
      MartiniSurf: a package for the preparation of Martini simulations of immobilized proteins
      Python
      •
      MIT License
      •0•2•2•0•Updated May 7, 2026May 7, 2026

    • Stickers

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Apr 15, 2026Apr 15, 2026

    • NCIfolding

      Public
      Python
      •0•0•0•0•Updated Aug 20, 2025Aug 20, 2025

    • lj-openmm

      Public
      Lennard Jones simulation using OpenMM
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Feb 3, 2025Feb 3, 2025

    • PLUMED-docs

      Public
      Working examples of different types of molecular dynamics simulations that can be run using Gromacs patched with PLUMED
      Jupyter Notebook
      •0•1•0•0•Updated Jan 8, 2025Jan 8, 2025

    • CALVADOS

      Public
      Python
      •
      GNU General Public License v3.0
      •27•0•0•0•Updated Dec 19, 2024Dec 19, 2024

    • rest2_tests

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Mar 11, 2024Mar 11, 2024

    • ResDocs

      Public
      HTML
      •0•0•0•0•Updated Aug 29, 2023Aug 29, 2023

    • AdaptiveMasterMSM

      Public
      Adaptive sampling implementation interacting with MasterMSM
      Python
      •
      GNU General Public License v2.0
      •2•3•0•0•Updated Mar 24, 2022Mar 24, 2022

    • hdbMSM

      Public
      Contains notebooks used to carry out all the calculations related to the paper Markov state models from hierarchical density based assignment
      Jupyter Notebook
      •0•0•0•0•Updated Mar 21, 2022Mar 21, 2022
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