Follow-up workshop: Interchange Showcase

Materials for 2022 Interchange workshop, held on September 28, 2022, at 3:00 PM UTC

Installation instructions

Create a conda environment using the provided environment.yaml file:

$ conda env create --file environment.yml

Recall that if you are using the osx-arm64 platform, you may need to prepend this command with CONDA_SUBDIR=osx-64.

Then, activate the environment:

$ conda activate interchange-workshop

Contents

This workshop covers the following topics:

• Summarizing the key objectives and current scope of Interchange
• Demonstrating how to use its high-level API points
• Highlight key (current) functionality
• (Time-permitting) preview some experimental features

Instructive notebooks we will be going through today:

• notebooks/units.ipynb: Using unit-wrapped quantities used throughout the OpenFF software stack
• notebooks/objectives.ipynb: Highlighting key objectives of the project
• notebooks/construction.ipynb: Creating Interchange objects
• notebooks/exports.ipynb: Exporting Interchange objects to molecular simulation engines
• notebooks/exploration.ipynb: Inspecting potential handlers directly

Examples we will be going through:

• notebooks/protein_ligand.ipynb: Creating a protein-ligand complex from prepared structures
• notebooks/virtual_sites.ipynb: Applying virtual sites to a ligand and solvating it in 4-site water