diff --git a/README.md b/README.md index 50ec294..18b8654 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,12 @@ -DNA-workshop ------------- +# CCPBioSim DNA Workshop + +[![ci](https://github.com/ccpbiosim/dna-workshop/actions/workflows/build.yaml/badge.svg?branch=main)](https://github.com/ccpbiosim/dna-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.dna-workshop.latest&labelColor=grey&logo=github&logoColor=white&label=latest&color=purple)](https://github.com/ccpbiosim/dna-workshop/pkgs/container/dna-workshop) +[![issues](https://img.shields.io/github/issues/ccpbiosim/dna-workshop?logo=github&labelColor=grey)](https://github.com/CCPBioSim/dna-workshop/issues) +[![pr](https://img.shields.io/github/issues-pr/ccpbiosim/dna-workshop?logo=github&labelColor=grey)](https://github.com/CCPBioSim/dna-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. + This workshop is a hands-on exercise to (a) setup a DNA + ligand simulation in explicit solvent; (b) run molecular dynamics using AMBER MD engine and (c) Visualise the trajectory using a viewer. The workshop illustrates: @@ -10,19 +17,25 @@ The workshop illustrates: 4. The use of nglviewer (www.nglviewer.org) 5. The use of Python MDtraj module (www.mdtraj.org) +## 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/dna-workshop:latest + +In our containers we are using the JupyterHub default port 8888, so you should +forward this port when deploying locally:: -Requirements ------------- -A basic knowledge of Nucleic Acids, Python and MD simulation methods + docker run -p 8888:8888 ghcr.io/ccpbiosim/dna-workshop:latest +## Authors -Training Material ------------------ -A Jupyter notebook and associated data files +Workshop Content Authors: +- Shozeb Haider -Contact -------- +## Contact -Please direct all comments and queries to Shozeb Haider (shozeb.haider@ucl.ac.uk) -# dna-workshop +Please direct all questions and feedback to [Shozeb Haider](mailto:shozeb.haider@ucl.ac.uk)