CCPBioSim
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67 repositories
pkg_ccpbiosim
PublicA repository containing the source code for the CCPBioSim web component extension to joomlaCodeEntropy
PublicPython package for calculating configurational entropy from molecular dynamics simulations using the multiscale cell correlation method.dna-workshop
Publicnemd-workshop
PublicA repository containing the build steps for the ccpbiosim workshop on non-equilibrium MD- Workshop introducing simple MD simulations of a protein using Amber and OpenMM-based approaches
- Preparing protein (only) systems for MD simulation using Ambertools (plus CBAtools)
openff-workshop
PublicMaterials for the workshop during the 2025 CCPBioSim Training Weekqmmm-workshop
PublicA repository containing the build steps for the ccpbiosim workshop on QM/MMaiida-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.coarse-graining-workshop
PublicIntroduction to Coarse Graining with YidC: CCPBioSim Training Week 2025- Analysis of protein simulations with MDTraj
mm-gbsa-workshop
Publicprotein-ml-workshop
PublicWorkshop on application of machine learning methoids to the analysis of MD simulation datapca-workshop
PublicA repository containing the build steps for the ccpbiosim workshop on PCAbasic-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.aiida-lysozyme-workshop
PublicA repository containing the build steps for the PSDI workshop on AiiDA tools for data collectiondocking-workflow
PublicA repository containing the build steps for the ccpbiosim workshop on docking- A repository containing the build steps for the ccpbiosim workshop on basic statistics
aiida-gpcr-workshop
PublicA repository containing the build steps for the PSDI workshop on AiiDA tools for data collection- 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
python-workshop
PublicA repository containing the build steps for the ccpbiosim workshop on Pythonequilibration-workshop
PublicA repository containing the build steps for the ccpbiosim workshop on Equilibrationjupyterhub-base
PublicA base container image derived from jupyterhub base containers with some extra utilities installed.pdb2pqr-workshop
PublicA repository containing the build steps for the ccpbiosim workshop on PDB2PQR Resources- A repository containing the build steps for the ccpbiosim workshop on Ubiquitin analysis
aiida-gromacs
PublicA GROMACS plugin for AiiDAccpbiosim.github.io
Publicaiida-amber
PublicAn Amber plugin for AiiDA