OMSF Directory

A high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home.

A deep learning model that samples from the approximated equilibrium distribution of structures for a protein monomer, given its amino acid sequence. It can generate thousands of statistically independent structures from the protein structure ensemble per hour on a single GPU.

Cinnabar is a software package designed to reliably report and visualize relative free energy results from molecular simulations.

Exorcist is a daemonless campaign-scale simulation orchestration tool designed to streamline the management of simulation tasks.

FE Flow provides recipes, utilities, and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits.

An open-source Python tool that provides a framework for the application and dissemination of classical molecular modeling force fields.

GMSO is a flexible storage of chemical topology for various molecular simulation engines.

GUFE is a toolkit for developers of software related to alchemical free energy calculations, containing data models and abstract base classes.

Kartograf is a package for atom mappings focusing on 3D geometries.

Konnektor is a package supporting efficient planning of free energy calculations through advanced network algorithms and tools.

A hierarchical, component based molecule builder for initializing atomistic and coarse-grained coordinates and connectivity.

A tool for free energy calculations.

The BespokeFit framework aims to offer a completely automated workflow for creating bespoke, highly accurate, SMIRNOFF format parameters for individual molecules up to entire lead series.

The OpenFF Evaluator is a scalable framework for the automated estimation of physical property data sets from molecular simulation and molecular simulation data.

This repository contains force fields released by the Open Force Field Initiative using the SMIRKS Native Open Force Field (SMIRNOFF) format.

A package for fragmenting molecules for quantum mechanics torsion scans.

A project for storing, manipulating, and converting molecular mechanics data and supports parametrization and export to common formats.

A playground for applying graph convolutional networks to molecules, with a focus on learning continuous "atom-type" embeddings and from these classical molecule force field parameters.

This repository contains NAGL models released by the Open Force Field Initiative, intended for use with OpenFF NAGL.

The OpenFF QCSubmit framework aims to facilitate curating and contributing new quantum chemical datasets to the QCArchive and retrieving already computed datasets.

OpenFF Recharge aims to provide a comprehensive suite of tools for training the partial charges of molecules against quantum chemical electrostatic potential (ESP) and electric field data.

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools.

A common units module for the OpenFF software stack, providing consistent unit definitions across the software ecosystem.

A collection of miscellaneous utility functions used throughout the OpenFF stack.

A trainable PyTorch reproduction of DeepMind's AlphaFold2.