CCPBioSim
Repositories list
77 repositories
CodeEntropy
PublicPython package for calculating configurational entropy from molecular dynamics simulations using the multiscale cell correlation method.aiida-gromacs
PublicA GROMACS plugin for AiiDAbiosimdb-interface
PublicA web interface for extracting and uploading simulation metadatacoarse-graining-workshop
PublicIntroduction to Coarse Graining with YidC: CCPBioSim Training Week 2025aiida-gpcr-workshop
PublicA repository containing the build steps for the PSDI workshop on AiiDA tools for data collectionaiida-lysozyme-workshop
PublicA repository containing the build steps for the PSDI workshop on AiiDA tools for data collectionccpbiosim.github.io
Publicmm-gbsa-workshop
PublicMM-GBSA analysis of simulations using OpenMM and ParmEd- Analysis of protein simulations with MDTraj
jupyterhub-base
PublicA base container image derived from jupyterhub base containers with some extra utilities installed.- Workshop introducing simple MD simulations of a protein using Amber and OpenMM-based approaches
openff-workshop
PublicMaterials for the workshop during the 2026 CCPBioSim Training Weekqmmm-workshop
PublicA repository containing the build steps for the ccpbiosim workshop on QM/MMprotein-ml-workshop
PublicWorkshop on application of machine learning methoids to the analysis of MD simulation datapdb2pqr-workshop
PublicA repository containing the build steps for the ccpbiosim workshop on PDB2PQR Resourcesequilibration-workshop
PublicA repository containing the build steps for the ccpbiosim workshop on Equilibration- A repository containing the build steps for the ccpbiosim workshop on basic statistics
- A repository containing the build steps for the ccpbiosim workshop on Ubiquitin analysis
dna-workshop
Public- A repository containing the build steps for the ccpbiosim workshop on Structure Validation
basic-analysis-workshop
PublicA repository containing the build steps for the ccpbiosim workshop on basic analysisclustering-workshop
PublicA repository containing the build steps for the ccpbiosim workshop on Clustering.docking-workflow
PublicA repository containing the build steps for the ccpbiosim workshop on docking- Preparing protein (only) systems for MD simulation using Ambertools (plus CBAtools)
python-workshop
PublicA repository containing the build steps for the ccpbiosim workshop on Pythonpca-workshop
PublicA repository containing the build steps for the ccpbiosim workshop on PCA- A repo to handle the build pipeline for an uglymol instance for the structure validation workshop
biosim-schema
PublicSchema for biomolecular simulation metadatabiosim-extractor
PublicA repository for extracting metadata from MD simulation outputs
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