Open Free Energy

openfe

The Open Free Energy toolkit

ExampleNotebooks

Notebooks demonstrating how to do simple tasks related to free energy calculations.

cinnabar

Package for consistent reporting of relative free energy results

gufe

grand unified free energy by OpenFE

Lomap

Alchemical mutation scoring map

kartograf

This package contains tools for setting up hybrid-topology FE calculations

alchemiscale

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

konnektor

Algorithms for various Network Layouts and Tooling for planning FE Calculations

IndustryBenchmarks2024

Repository for the 2024 OpenFE industry benchmark efforts

feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits

openfe-benchmarks

openfe_analysis

pdbinf

OMSF_workshop2024

Materials and assets for the 2024 OMSF workshop

openfe_skunkworks

experimental toybox

alchemiscale-fah

protocols and compute service for using alchemiscale with Folding@Home

openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

ofe-sphinx-theme

Sphinx theme for Open Free Energy software based on the PyData theme.

openfe-gromacs

Gromacs-based protocols for Open Free Energy

openfreeenergy.github.io

protein-ligand-benchmark

Protein-Ligand Benchmark Dataset for Free Energy Calculations

.github

Default OpenFE community files

alchemiscale.org-deployment

deployment versioning and artifact generation for alchemiscale.org alchemiscale instances

alchemiscale.org-site

source files and deployment automation for the alchemiscale.org static site

exorcist

Daemonless campaign-scale simulation orchestration

openfe_protocol_utils

Utilities for OpenFE Protocols

pontibus

Experimental OpenFE Protocols for Force Field Evaluation

SeparatedTopologies

Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).

stratocaster

validation-benchmarks

Validation benchmark sets for free energy calculations