CCPBioSim's repositories
qmmm-workshop
Workshop teaching QMMM using Amber
clustering-workshop
Cluster analysis of MD simulation data using RMSD and PCA methods
python-and-data-workshop
Workshop that goes beyond beginner's python to give Jupyter use, intermediate python and data handling with pandas and matplotlib
CodeEntropy
CodeEntropy-POSEIDON for entropy calculation
basic-analysis-workshop
An introduction to basic interactive analysis of MD data
BioSimSpace
Code and resources for the EPSRC BioSimSpace project.
biosimspace-advanced-simulation
A workshop covering advanced biomolecular simulation methods with BioSimSpace.
equilibration-workshop
A workshop to demonstrate approaches to assessing equilibration in MD simulations
gcmc-protoms-workshop
Information for workshop as part of CCPBioSim Training Week 2018
BioSim-analysis-workshop
Workshop on the preparation, execution, and analysis of protein molecular dynamics simulations
biosimspace-workshop
Workshop to introduce and teach the BioSimSpace package
reduce-propka-workshop
Training workshop for Reduce and PropKa
codeentropy-workshop
Jupyter notebooks and data files for a CodeEntropy workshop
crossflow-workshop
A workshop on building biomolecular simulation workflows with crossflow
enlighten-chemshell-wrapper
Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems