CCPBioSim

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

Pinned Repositories

CCP5_Simulation_of_BioMolecules
Language:Jupyter Notebook12 8 04
clustering-workshop
Cluster analysis of MD simulation data using RMSD and PCA methods
Language:Jupyter Notebook9 7 01
CodeEntropy
CodeEntropy-POSEIDON for entropy calculation
Language:Python4 4 174
fesetup
A tool for setting up free energy simulations.
Language:Python35 9 1918
md-workshop
Workshop that teaches how to set up and analyse molecular dynamics simulations
Language:Jupyter Notebook7 5 05
MDAnalysis_ML_workshop
Language:Jupyter Notebook15 7 14
pca-workshop
Language:Jupyter Notebook6 4 01
python-and-data-workshop
Workshop that goes beyond beginner's python to give Jupyter use, intermediate python and data handling with pandas and matplotlib
Language:HTML6 3 23
qmmm-workshop
Workshop teaching QMMM using Amber
Language:Jupyter Notebook60 8 023
xswaps-workshop
Workshop teaching the basics of ligandswap, waterswap and proteinswap
Language:HTML6 3 01

CCPBioSim's Repositories

CCPBioSim/qmmm-workshop
Workshop teaching QMMM using Amber
Language:Jupyter Notebook60 8 023
CCPBioSim/fesetup
A tool for setting up free energy simulations.
Language:Python35 9 1918
CCPBioSim/MDAnalysis_ML_workshop
Language:Jupyter Notebook15 7 14
CCPBioSim/CCP5_Simulation_of_BioMolecules
Language:Jupyter Notebook12 8 04
CCPBioSim/clustering-workshop
Cluster analysis of MD simulation data using RMSD and PCA methods
Language:Jupyter Notebook9 7 01
CCPBioSim/pca-workshop
Language:Jupyter Notebook6 4 01
CCPBioSim/python-and-data-workshop
Workshop that goes beyond beginner's python to give Jupyter use, intermediate python and data handling with pandas and matplotlib
Language:HTML6 3 23
CCPBioSim/CodeEntropy
CodeEntropy-POSEIDON for entropy calculation
Language:Python4 4 174
CCPBioSim/docking-workflow
Language:Jupyter Notebook4 6 00
CCPBioSim/basic-analysis-workshop
An introduction to basic interactive analysis of MD data
Language:Jupyter Notebook3 5 0
CCPBioSim/basic-statistics-workshop
Language:Jupyter Notebook3 4 0
CCPBioSim/BioSim-analysis-workshop
Workshop on the preparation, execution, and analysis of protein molecular dynamics simulations
Language:Jupyter Notebook3 6 02
CCPBioSim/BioSimSpace
Code and resources for the EPSRC BioSimSpace project.
Language:Python2 3 0
CCPBioSim/biosimspace-advanced-simulation
A workshop covering advanced biomolecular simulation methods with BioSimSpace.
Language:HTML2 4 01
CCPBioSim/equilibration-workshop
A workshop to demonstrate approaches to assessing equilibration in MD simulations
Language:Jupyter Notebook2 6 0
CCPBioSim/gcmc-protoms-workshop
Information for workshop as part of CCPBioSim Training Week 2018
Language:Jupyter Notebook2 5 0
CCPBioSim/propka-workshop
Language:Jupyter Notebook2 4 0
CCPBioSim/biosimspace-workshop
Workshop to introduce and teach the BioSimSpace package
Language:HTML1 4 03
CCPBioSim/BSS_FEP_workshop_2022
Language:Jupyter Notebook1 6 0
CCPBioSim/oxDNA_tutorial
Language:TeX1 0 0
CCPBioSim/reduce-propka-workshop
Training workshop for Reduce and PropKa
Language:Jupyter Notebook1 6 0
CCPBioSim/ubiquitin-analysis-workshop
Language:Jupyter Notebook1 4 0
CCPBioSim/bio_saturne-meshingtool
Language:Python5 0
CCPBioSim/chemsh-wrapper4enlighten-plugin
Language:Python6 01
CCPBioSim/codeentropy-workshop
Jupyter notebooks and data files for a CodeEntropy workshop
Language:Jupyter Notebook5 0
CCPBioSim/Covid-19
Space for sharing input files, structures and simulation setups.
5 11
CCPBioSim/crossflow-workshop
A workshop on building biomolecular simulation workflows with crossflow
Language:Jupyter Notebook5 02
CCPBioSim/enlighten-chemshell-wrapper
Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems
Language:Python1 0
CCPBioSim/nemd-workshop
Language:Jupyter Notebook5 0
CCPBioSim/software_workshop
Language:Python4 07