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Projects in Awesome Lists by OpenFreeEnergy

A curated list of projects in awesome lists by OpenFreeEnergy .

https://github.com/openfreeenergy/cinnabar

Package for consistent reporting of relative free energy results

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/gufe

grand unified free energy by OpenFE

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/lomap

Alchemical mutation scoring map

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/kartograf

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

atom-mapping free-energy-calculations hybrid-topology openfe python

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/examplenotebooks

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

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/alchemiscale

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

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/feflow

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

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/industrybenchmarks2024

Repository for the 2024 OpenFE industry benchmark efforts

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/konnektor

Algorithms for various Network Layouts and Tooling for planning FE Calculations

free-energy-calculations network-planning openfe python

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/omsf_workshop2024

Materials and assets for the 2024 OMSF workshop

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/openfe_skunkworks

experimental toybox

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/alchemiscale-fah

protocols and compute service for using alchemiscale with Folding@Home

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/openfe-gromacs

Gromacs-based protocols for Open Free Energy

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/ofe-sphinx-theme

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

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/alchemiscale.org-site

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

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/alchemiscale.org-deployment

deployment versioning and artifact generation for alchemiscale.org alchemiscale instances

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/pontibus

Experimental OpenFE Protocols for Force Field Evaluation

Last synced: 05 Dec 2024

https://github.com/openfreeenergy/validation-benchmarks

Validation benchmark sets for free energy calculations

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/exorcist

Daemonless campaign-scale simulation orchestration

Last synced: 17 Dec 2024

https://github.com/openfreeenergy/.github

Default OpenFE community files

Last synced: 17 Dec 2024