Owner

OpenFreeEnergy

18 indexed repositories · View on GitHub

• openfe

  The Open Free Energy toolkit

  Python · 331 stars

• ExampleNotebooks

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

  Jupyter Notebook · 70 stars

• IndustryBenchmarks2024

  Repository for the 2024 OpenFE industry benchmark efforts

  Jupyter Notebook · 48 stars

• Lomap

  Alchemical mutation scoring map

  Python · 45 stars

• gufe

  core data models of the Open Free Energy ecosystem

  Python · 45 stars

• cinnabar

  Package for consistent reporting of relative free energy results

  Python · 43 stars

• kartograf

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

  Python · 39 stars

• alchemiscale

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

  Python · 36 stars

• konnektor

  Algorithms for various Network Layouts and Tooling for planning FE Calculations

  Jupyter Notebook · 24 stars

• feflow

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

  Python · 20 stars

• openfe_analysis

  Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.

  Python · 20 stars

• openfe-benchmarks

  Python · 13 stars

• openfe-failure-cases

  A collection of reproducible openfe protocol failure cases resulting in NaN results.

  Python · 5 stars

• pontibus

  Experimental OpenFE Protocols for Force Field Evaluation

  Python · 5 stars

• alchemiscale-fah

  protocols and compute service for using alchemiscale with Folding@Home

  Python · 3 stars

• openfreeenergy.github.io

  HTML · 2 stars

• exorcist

  Daemonless campaign-scale simulation orchestration

  Python · 2 stars

• alchemiscale.org-deployment

  deployment versioning and artifact generation for alchemiscale.org alchemiscale instances

  HCL · 0 stars