Pinned Repositories
alchemiscale
a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
cinnabar
Package for consistent reporting of relative free energy results
ExampleNotebooks
Notebooks demonstrating how to do simple tasks related to free energy calculations.
feflow
Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
gufe
grand unified free energy by OpenFE
IndustryBenchmarks2024
Repository for the 2024 OpenFE industry benchmark efforts
kartograf
This package contains tools for setting up hybrid-topology FE calculations
konnektor
Algorithms for various Network Layouts and Tooling for planning FE Calculations
Lomap
Alchemical mutation scoring map
openfe
The Open Free Energy toolkit
OpenFreeEnergy's Repositories
OpenFreeEnergy/openfe
The Open Free Energy toolkit
OpenFreeEnergy/ExampleNotebooks
Notebooks demonstrating how to do simple tasks related to free energy calculations.
OpenFreeEnergy/cinnabar
Package for consistent reporting of relative free energy results
OpenFreeEnergy/gufe
grand unified free energy by OpenFE
OpenFreeEnergy/Lomap
Alchemical mutation scoring map
OpenFreeEnergy/kartograf
This package contains tools for setting up hybrid-topology FE calculations
OpenFreeEnergy/alchemiscale
a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
OpenFreeEnergy/konnektor
Algorithms for various Network Layouts and Tooling for planning FE Calculations
OpenFreeEnergy/feflow
Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
OpenFreeEnergy/IndustryBenchmarks2024
Repository for the 2024 OpenFE industry benchmark efforts
OpenFreeEnergy/openfe-benchmarks
OpenFreeEnergy/openfe_analysis
OpenFreeEnergy/pdbinf
OpenFreeEnergy/OMSF_workshop2024
Materials and assets for the 2024 OMSF workshop
OpenFreeEnergy/openfe_skunkworks
experimental toybox
OpenFreeEnergy/alchemiscale-fah
protocols and compute service for using alchemiscale with Folding@Home
OpenFreeEnergy/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
OpenFreeEnergy/ofe-sphinx-theme
Sphinx theme for Open Free Energy software based on the PyData theme.
OpenFreeEnergy/openfe-gromacs
Gromacs-based protocols for Open Free Energy
OpenFreeEnergy/openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
OpenFreeEnergy/openfreeenergy.github.io
OpenFreeEnergy/protein-ligand-benchmark
Protein-Ligand Benchmark Dataset for Free Energy Calculations
OpenFreeEnergy/.github
Default OpenFE community files
OpenFreeEnergy/alchemiscale.org-deployment
deployment versioning and artifact generation for alchemiscale.org alchemiscale instances
OpenFreeEnergy/alchemiscale.org-site
source files and deployment automation for the alchemiscale.org static site
OpenFreeEnergy/exorcist
Daemonless campaign-scale simulation orchestration
OpenFreeEnergy/pontibus
Experimental OpenFE Protocols for Force Field Evaluation
OpenFreeEnergy/SeparatedTopologies
Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
OpenFreeEnergy/stratocaster
OpenFreeEnergy/validation-benchmarks
Validation benchmark sets for free energy calculations