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@CCPBioSim

CCPBioSim

This is the development repository of the Collaborative Computational Project for Biomolecular Simulation

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  1. qmmm-workshop qmmm-workshop Public

    A repository containing the build steps for the ccpbiosim workshop on QM/MM

    Jupyter Notebook 70 21

  2. fesetup fesetup Public archive

    A tool for setting up free energy simulations.

    Python 37 18

  3. CCP5_Simulation_of_BioMolecules CCP5_Simulation_of_BioMolecules Public

    Jupyter Notebook 23 10

  4. mdanalysis-ml-workshop mdanalysis-ml-workshop Public

    Jupyter Notebook 17 5

  5. prepmd prepmd Public

    Automatically prepare structures from the PDB for molecular dynamics simulation

    Python 14 2

  6. biosim-analysis-workshop biosim-analysis-workshop Public

    Workshop on the preparation, execution, and analysis of protein molecular dynamics simulations

    Jupyter Notebook 12 4

Repositories

Showing 10 of 77 repositories
  • CodeEntropy Public

    Python package for calculating configurational entropy from molecular dynamics simulations using the multiscale cell correlation method.

    CCPBioSim/CodeEntropy's past year of commit activity
    Python 11 MIT 5 9 1 Updated Oct 6, 2026
  • coarse-graining-workshop Public Forked from KhalidLab/CCPBioSimPractical

    Introduction to Coarse Graining with YidC: CCPBioSim Training Week 2025

    CCPBioSim/coarse-graining-workshop's past year of commit activity
    Jupyter Notebook 1 GPL-3.0 1 4 0 Updated Oct 6, 2026
  • aiida-gpcr-workshop Public Forked from jimboid/biosim-aiida-gpcr-workshop

    A repository containing the build steps for the PSDI workshop on AiiDA tools for data collection

    CCPBioSim/aiida-gpcr-workshop's past year of commit activity
    Dockerfile 1 MIT 1 1 0 Updated Oct 6, 2026
  • aiida-lysozyme-workshop Public Forked from jimboid/biosim-aiida-lysozyme-workshop

    A repository containing the build steps for the PSDI workshop on AiiDA tools for data collection

    CCPBioSim/aiida-lysozyme-workshop's past year of commit activity
    Dockerfile 1 MIT 1 1 0 Updated Oct 6, 2026
  • ccpbiosim.github.io Public

    A developer facing web resource with various information and dashboards for the core ccpbiosim dev team

    CCPBioSim/ccpbiosim.github.io's past year of commit activity
    Python 2 MIT 1 7 1 Updated Oct 5, 2026
  • mm-gbsa-workshop Public

    MM-GBSA analysis of simulations using OpenMM and ParmEd

    CCPBioSim/mm-gbsa-workshop's past year of commit activity
    Jupyter Notebook 5 MIT 1 1 0 Updated Oct 5, 2026
  • protein-analysis-workshop Public

    Analysis of protein simulations with MDTraj

    CCPBioSim/protein-analysis-workshop's past year of commit activity
    Jupyter Notebook 1 MIT 0 1 0 Updated Oct 5, 2026
  • jupyterhub-base Public Forked from jimboid/biosim-jupyterhub-base

    A base container image derived from jupyterhub base containers with some extra utilities installed.

    CCPBioSim/jupyterhub-base's past year of commit activity
    Dockerfile 1 MIT 1 1 0 Updated Oct 5, 2026
  • protein-simulation-workshop Public

    Workshop introducing simple MD simulations of a protein using Amber and OpenMM-based approaches

    CCPBioSim/protein-simulation-workshop's past year of commit activity
    Jupyter Notebook 2 MIT 1 1 0 Updated Oct 5, 2026
  • openff-workshop Public Forked from openforcefield/ccpbiosim-workshop

    Materials for the workshop during the 2026 CCPBioSim Training Week

    CCPBioSim/openff-workshop's past year of commit activity
    Jupyter Notebook 3 MIT 5 2 2 Updated Oct 5, 2026
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