CCPBioSim/qmmm-workshop

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Rank 552,529 (Top 11 %)
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Jupyter Notebook
License
MIT License
Created over 6 years ago
Updated over 2 years ago

CCPBioSim/qmmm-workshop

CCPBioSim

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Workshop teaching QMMM using Amber

fesetup

A tool for setting up free energy simulations.

MDAnalysis_ML_workshop

Jupyter Notebook

CCP5_Simulation_of_BioMolecules

Jupyter Notebook

clustering-workshop

Cluster analysis of MD simulation data using RMSD and PCA methods

Jupyter Notebook

md-workshop

Workshop that teaches how to set up and analyse molecular dynamics simulations

Jupyter Notebook

xswaps-workshop

Workshop teaching the basics of ligandswap, waterswap and proteinswap

python-and-data-workshop

Workshop that goes beyond beginner's python to give Jupyter use, intermediate python and data handling with pandas and matplotlib

pca-workshop

Jupyter Notebook

docking-workflow

Jupyter Notebook

msm-workshop

Jupyter Notebook

basic-statistics-workshop

Jupyter Notebook

basic-analysis-workshop

An introduction to basic interactive analysis of MD data

Jupyter Notebook

equilibration-workshop

A workshop to demonstrate approaches to assessing equilibration in MD simulations

Jupyter Notebook

isambard-workshop

Workshop to teach how to use Isambard

Jupyter Notebook

biosimspace-advanced-simulation

A workshop covering advanced biomolecular simulation methods with BioSimSpace.

propka-workshop

Jupyter Notebook

feanalysis-workshop

Workshop to teach how to analyse free energy calculations using analyse_freenrg

Jupyter Notebook

BSS_FEP_workshop_2022

Jupyter Notebook

BSS-alchemistry-workshop

Jupyter Notebook

ubiquitin-analysis-workshop

Jupyter Notebook

reduce-propka-workshop

Training workshop for Reduce and PropKa

Jupyter Notebook

biosimspace-workshop

Workshop to introduce and teach the BioSimSpace package