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Alex MacKerell edited this page Mar 22, 2025 · 7 revisions

Welcome to the Molecular-Interaction-Rules wiki!

This wiki includes tutorials on three main items:

Tutorial 1: How to add a molecule to the Molecule Interaction Rules (MIR) Database.
Tutorial 2: How to run a potential energy scan with psi4. 
Tutorial 3: How to Construct a Dimer Manually From Monomer Z-Matrices.

These tutorials will enable the user to regenerate the images presented in the manuscript.