CCPBioSim
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67 repositories
CodeEntropy
PublicPython package for calculating configurational entropy from molecular dynamics simulations using the multiscale cell correlation method.pkg_ccpbiosim
PublicA repository containing the source code for the CCPBioSim web component extension to joomlaopenff-workshop
PublicMaterials for the workshop during the 2025 CCPBioSim Training Week- A repository containing the build steps for the ccpbiosim workshop on non-equilibrium MD
- Preparing protein (only) systems for MD simulation using Ambertools (plus CBAtools)
- Workshop introducing simple MD simulations of a protein using Amber and OpenMM-based approaches
- A repository containing the build steps for the ccpbiosim workshop on QM/MM
aiida-plugin-testenv
PublicThis repository contains the a base image for building a test environment with python, conda, and mamba installed for use with testing aiida plugins.- Introduction to Coarse Graining with YidC: CCPBioSim Training Week 2025
mm-gbsa-workshop
Public- Analysis of protein simulations with MDTraj
- A repository containing the build steps for the ccpbiosim workshop on basic statistics
protein-ml-workshop
PublicWorkshop on application of machine learning methoids to the analysis of MD simulation datadocking-workflow
PublicA repository containing the build steps for the ccpbiosim workshop on docking- A repository containing the build steps for the ccpbiosim workshop on Ubiquitin analysis
- A repository containing the build steps for the ccpbiosim workshop on Python
- A repo to handle the build pipeline for an uglymol instance for the structure validation workshop
- A repository containing the build steps for the ccpbiosim workshop on Structure Validation
pdb2pqr-workshop
PublicA repository containing the build steps for the ccpbiosim workshop on PDB2PQR Resources- A base container image derived from jupyterhub base containers with some extra utilities installed.
pca-workshop
PublicA repository containing the build steps for the ccpbiosim workshop on PCA- A repository containing the build steps for the ccpbiosim workshop on basic analysis
equilibration-workshop
PublicA repository containing the build steps for the ccpbiosim workshop on Equilibrationclustering-workshop
PublicA repository containing the build steps for the ccpbiosim workshop on Clustering.aiida-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 collectionSIST
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