Follow-up workshop: Interchange Showcase

Abstract

This session will cover the current state of Interchange development and future plans. The example code will explore the API points for creating, inspecting, modifying, combining, and exporting parameterized molecular systems using the new Interchange object, and show examples of how Interchange can be tied into larger workflows.

Occurrence(s)

Sep 28 2022, at 5 PM Berlin / 4 PM London / 11 AM New York / 8 AM Los Angeles / 11 PM Shanghai / 1 AM (+1 day) Canberra
- Duration is 3 hours, with prepared material in the first 1-2 hours and dev support for remainder
- Zoom link: https://www.google.com/url?q=https://us06web.zoom.us/j/84332384159?pwd%3DRnc3blZvdCtPK2srZk5pMlN3dnZZZz09&sa=D&source=calendar&ust=1663107258931204&usg=AOvVaw0fGENNkMPPstyoFLmL9pfB

Zoom Link

https://www.google.com/url?q=https://us06web.zoom.us/j/84332384159?pwd%3DRnc3blZvdCtPK2srZk5pMlN3dnZZZz09&sa=D&source=calendar&ust=1663107258931204&usg=AOvVaw0fGENNkMPPstyoFLmL9pfB

Attendee preparation/install instructions

You can either follow along with this workshop on your local computer (preferred) or on an online Binder instance if you are unable to get it running locally:

Local installation

Ensure you have a conda distribution installed on your computer. Miniconda or miniforge are two lighter options compared to the full Anaconda distribution. An existing installation should work.
Download the materials from the GitHub repository below, either from the “Download ZIP” button or through git clone git@github.com:openforcefield/interchange-workshop-2022.git
1. Extract the ZIP file, if used
2. Change directory into the appropriate directory
Create a Conda environment:

conda env create --file environment.yml
conda activate interchange-workshop

4. Open the notebooks directory and click on notebooks to follow along

jupyter-notebook notebooks/

Binder (slower, runs in cloud)

Materials

Materials (mostly Jupyter notebooks) are prepared in a GitHub repository [1]. A tagged “release” [2] is made for those that prefer downloading archives (see “Assets”). Another tagged “release” [3] was made to include the virtual sites notebook and some minor edits.