CCPBioSim/fesetup

Stars
34
Rank 766,985 (Top 16 %)
Language
Python
License
GNU General Publi...
Created over 6 years ago
Updated about 2 years ago

CCPBioSim/fesetup

CCPBioSim

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

A tool for setting up free energy simulations.

qmmm-workshop

Workshop teaching QMMM using Amber

Jupyter Notebook

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