diff --git a/README.md b/README.md index 54fce83..ada11d0 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,11 @@ -### Introduction to coarse graining: 2025 CCPBioSim Training Week -Authors: Robert Clark, Iain Peter Shand Smith +# CCPBioSim Coarse-Graining Workshop + +[![ci](https://github.com/ccpbiosim/coarse-graining-workshop/actions/workflows/build.yaml/badge.svg?branch=main)](https://github.com/ccpbiosim/coarse-graining-workshop/actions/workflows/build.yaml) +[![latest](https://img.shields.io/badge/dynamic/json?url=https%3A%2F%2Fccpbiosim.github.io%2Fworkshop.json&query=%24.containers.coarse-graining-workshop.latest&labelColor=grey&logo=github&logoColor=white&label=latest&color=purple)](https://github.com/ccpbiosim/coarse-graining-workshop/pkgs/container/coarse-graining-workshop) +[![issues](https://img.shields.io/github/issues/ccpbiosim/coarse-graining-workshop?logo=github&labelColor=grey)](https://github.com/CCPBioSim/coarse-graining-workshop/issues) +[![pr](https://img.shields.io/github/issues-pr/ccpbiosim/coarse-graining-workshop?logo=github&labelColor=grey)](https://github.com/CCPBioSim/coarse-graining-workshop/pulls) + +This workshop source repository contains the build recipe for a docker container derived from the CCPBioSim JupyterHub image. This container adds the necessary software packages and notebook content to form a deployable course container. Here we present a practical introduction to the construction and simulation of coarse-grained (CG) membrane protein systems. We have also included a comparison to an equivalent all-atom (AA) simulation in order to raise awareness of where each has merit. @@ -21,3 +27,26 @@ We acknowledge the work published by the `Vanni lab` which inspired the topic of Li D., Rocha-Roa C., Schilling M.A., Vanni S.\ https://www.pnas.org/doi/10.1073/pnas.2319476121 +## How to Use + +This training course is deployed on the [CCPBioSim](www.ccpbiosim.ac.uk) website via our cloud infrastructure, however you can deploy on your own machine with docker. + +Pull the container from our repository:: + + docker pull ghcr.io/ccpbiosim/coarse-graining-workshop:latest + +In our containers we are using the JupyterHub default port 8888, so you should +forward this port when deploying locally:: + + docker run -p 8888:8888 ghcr.io/ccpbiosim/coarse-graining-workshop:latest + +## Authors + +Workshop Content Authors: + +- Robert Clark +- Iain Peter Shand Smith + +## Contact + +Please direct all questions and feedback to [Robert Clark](mailto:robert.clark@magd.ox.ac.uk) or [Iain Peter Shand Smith](mailto:iain.smith@bioch.ox.ac.uk)