OMSF Directory

Convert a System generated with the OpenFF Toolkit, which can be simulated natively with OpenMM, into AMBER and GROMACS input files through the ParmEd library.

A tutorial on using the OpenFE CLI to generate partial charges.

Use SMIRNOFF parameters for small molecules in combination with more conventional force fields for proteins and other components of your system (using ParmEd to combine parameterized structures)

Public datasets curated by OpenADMET for training and evaluating machine learning models for ADMET properties of small molecules.

A showcase for OpenADMET tooling to train and evaluate machine learning models for CYP3A4 inhibition

A showcase of OpenFE for relative binding free energies from start in the TYK2 system.

compute conformer energies of one or more small molecules using a SMIRNOFF force field

Modify force field parameters and evaluate how system energy changes

Inspecting which SMIRNOFF parameters are assigned to specific molecules

Retrieve data from the QCArchive into Molecule objects

Simulation of a molecule in the gas phase with the SMIRNOFF force field format.

Two examples of using SMIRNOFF force fields virtual sites - a ligand with virtual sites on sulfure and chlorine and a comparison between the SMIRNOFF and OpenMM implementations of TIP5P

Parameterize a protein-ligand system with an OpenFF force field, simulate the resulting system, and visualize the result in the notebook

A notebook to paramaterize and simulate PTMs using OpenFF

This tutorial will show how to use the OpenFE CLI to calculate free energies - with no Python at all!

Shows how rich representation of Molecule objects work in the context of Jupyter Notebooks