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    38 repositories

    • BioSim-analysis-workshop

      Public
      Workshop on the preparation, execution, and analysis of protein molecular dynamics simulations
      clusteringmolecular-dynamicsproteinclassificationdimensionality-reductiondocking-molecular
      Jupyter Notebook
      •
      Other
      •2•1•0•0•Updated Dec 26, 2024Dec 26, 2024

    • CodeEntropy

      Public
      CodeEntropy-POSEIDON for entropy calculation
      Python
      •
      MIT License
      •6•4•10•0•Updated Dec 11, 2024Dec 11, 2024

    • pca-workshop

      Public
      Jupyter Notebook
      •
      MIT License
      •1•5•0•0•Updated Nov 24, 2024Nov 24, 2024

    • clustering-workshop

      Public
      Cluster analysis of MD simulation data using RMSD and PCA methods
      Jupyter Notebook
      •
      MIT License
      •1•8•0•0•Updated Nov 24, 2024Nov 24, 2024

    • basic-statistics-workshop

      Public
      Jupyter Notebook
      •
      MIT License
      •0•3•0•0•Updated Nov 24, 2024Nov 24, 2024

    • software_workshop

      Public
      Python
      •7•0•0•0•Updated Sep 2, 2024Sep 2, 2024

    • CCP5_Simulation_of_BioMolecules

      Public
      Jupyter Notebook
      •
      Other
      •4•11•0•0•Updated Jul 24, 2024Jul 24, 2024

    • crossflow-workshop

      Public
      A workshop on building biomolecular simulation workflows with crossflow
      Jupyter Notebook
      •
      MIT License
      •2•0•0•0•Updated Nov 21, 2023Nov 21, 2023

    • docking-workflow

      Public
      Jupyter Notebook
      •
      MIT License
      •0•4•0•0•Updated Sep 29, 2023Sep 29, 2023

    • codeentropy-workshop

      Public
      Jupyter notebooks and data files for a CodeEntropy workshop
      Jupyter Notebook
      •0•0•0•0•Updated Sep 15, 2023Sep 15, 2023

    • reduce-propka-workshop

      Public
      Training workshop for Reduce and PropKa
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated May 5, 2023May 5, 2023

    • equilibration-workshop

      Public
      A workshop to demonstrate approaches to assessing equilibration in MD simulations
      Jupyter Notebook
      •
      MIT License
      •0•2•0•0•Updated Feb 22, 2023Feb 22, 2023

    • biosimspace-advanced-simulation

      Public
      A workshop covering advanced biomolecular simulation methods with BioSimSpace.
      HTML
      •1•2•0•0•Updated Jan 31, 2023Jan 31, 2023

    • biosimspace-workshop

      Public
      Workshop to introduce and teach the BioSimSpace package
      HTML
      •
      MIT License
      •3•1•0•0•Updated Jan 20, 2023Jan 20, 2023

    • chemsh-wrapper4enlighten-plugin

      Public
      Python
      •1•0•0•0•Updated Nov 25, 2022Nov 25, 2022

    • BSS_FEP_workshop_2022

      Public
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated Nov 6, 2022Nov 6, 2022

    • fesetup

      Public
      A tool for setting up free energy simulations.
      Python
      •
      GNU General Public License v2.0
      •18•35•11•0•Updated Oct 20, 2022Oct 20, 2022

    • oxDNA_tutorial

      Public
      TeX
      •2•1•0•0•Updated Sep 30, 2022Sep 30, 2022

    • qmmm-workshop

      Public
      Workshop teaching QMMM using Amber
      Jupyter Notebook
      •
      MIT License
      •23•58•0•0•Updated Aug 26, 2022Aug 26, 2022

    • MDAnalysis_ML_workshop

      Public
      Jupyter Notebook
      •
      Other
      •3•14•1•0•Updated Jul 28, 2022Jul 28, 2022

    • bio_saturne-meshingtool

      Public
      Python
      •0•0•0•0•Updated Jun 22, 2022Jun 22, 2022

    • nemd-workshop

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Sep 3, 2021Sep 3, 2021

    • enlighten-chemshell-wrapper

      Public archive
      Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems
      Python
      •
      GNU General Public License v3.0
      •7•0•0•0•Updated Aug 23, 2021Aug 23, 2021

    • ubiquitin-analysis-workshop

      Public
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated Dec 14, 2020Dec 14, 2020

    • propka-workshop

      Public
      Jupyter Notebook
      •
      MIT License
      •0•2•0•0•Updated Sep 17, 2020Sep 17, 2020

    • Covid-19

      Public
      Space for sharing input files, structures and simulation setups.
      1•0•0•0•Updated May 4, 2020May 4, 2020

    • BioSimSpace

      Public
      Code and resources for the EPSRC BioSimSpace project.
      Python
      •
      GNU General Public License v2.0
      •19•2•0•0•Updated Nov 19, 2019Nov 19, 2019

    • gcmc-protoms-workshop

      Public
      Information for workshop as part of CCPBioSim Training Week 2018
      Jupyter Notebook
      •1•2•0•0•Updated Oct 22, 2019Oct 22, 2019

    • python-and-data-workshop

      Public
      Workshop that goes beyond beginner's python to give Jupyter use, intermediate python and data handling with pandas and matplotlib
      HTML
      •
      MIT License
      •3•6•2•1•Updated Sep 25, 2019Sep 25, 2019

    • basic-analysis-workshop

      Public
      An introduction to basic interactive analysis of MD data
      Jupyter Notebook
      •
      MIT License
      •0•3•0•0•Updated Sep 9, 2019Sep 9, 2019