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    • Set up relative free energy calculations using a common scaffold
      Python
      MIT License
      62442Updated Apr 14, 2026Apr 14, 2026
    • newanalysis contains all our homebrew functions for MDAnalysis
      C
      2000Updated Apr 9, 2026Apr 9, 2026
    • Python
      Other
      0000Updated Mar 26, 2026Mar 26, 2026
    • anchor-4D

      Public
      Extend the 4D method for neural network potentials to relative alchemical transformations
      Python
      0000Updated Mar 26, 2026Mar 26, 2026
    • asfe-4D

      Public
      Python
      0200Updated Dec 15, 2025Dec 15, 2025
    • Python
      1000Updated Dec 4, 2025Dec 4, 2025
    • Python
      MIT License
      0202Updated Dec 1, 2025Dec 1, 2025
    • protex

      Public
      Proton exchange in solvent molecules using openMM
      Python
      MIT License
      01008Updated Nov 25, 2025Nov 25, 2025
    • openmm-ml

      Public
      4d extensions to openmm-ml
      Python
      Other
      0000Updated Oct 10, 2025Oct 10, 2025
    • mace

      Public
      4d modifications to Mace
      Python
      Other
      0000Updated Sep 12, 2025Sep 12, 2025
    • cuda_mace

      Public
      CUDA implementations of MACE models
      C++
      Other
      2000Updated Aug 7, 2025Aug 7, 2025
    • Python
      0100Updated Jun 6, 2025Jun 6, 2025
    • Supporting Information/Data: Insights from the absorption coefficient for the development of polarizable force fields
      Python
      0000Updated Jan 7, 2025Jan 7, 2025
    • FFGenOpt

      Public
      Rich Text Format
      1100Updated Jun 10, 2023Jun 10, 2023
    • Python
      MIT License
      0000Updated May 19, 2023May 19, 2023
    • TEAPUN

      Public
      ToolExtensionAssemblingPolymersforUsageinNVT-Simulations: Python Utility using charmm and openmm to create and equilibrate coarse grained (solvated) polymer sys…
      Python
      0000Updated Apr 28, 2023Apr 28, 2023
    • .github

      Public
      0000Updated Mar 28, 2023Mar 28, 2023
    • Atomic polarizabilities for ionic liquids
      Python
      GNU General Public License v3.0
      0100Updated Oct 21, 2022Oct 21, 2022
    • ForConX

      Public
      Python
      GNU General Public License v3.0
      0100Updated Jun 23, 2022Jun 23, 2022
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