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    19 repositories

    • transformato

      Public
      Set up relative free energy calculations using a common scaffold
      openmmfree-energy-calculationscharmm-gui
      openmmfree-energy-calculationscharmm-gui
      Python
      •
      MIT License
      •6•24•4•2•Updated Apr 14, 2026Apr 14, 2026

    • mdy-newanalysis-package

      Public
      newanalysis contains all our homebrew functions for MDAnalysis
      C
      •2•0•0•0•Updated Apr 9, 2026Apr 9, 2026

    • openmm-ml-anchor-4D

      Public
      Python
      •
      Other
      •0•0•0•0•Updated Mar 26, 2026Mar 26, 2026

    • anchor-4D

      Public
      Extend the 4D method for neural network potentials to relative alchemical transformations
      Python
      •0•0•0•0•Updated Mar 26, 2026Mar 26, 2026

    • asfe-4D

      Public
      Python
      •0•2•0•0•Updated Dec 15, 2025Dec 15, 2025

    • useful_scripts

      Public
      Python
      •1•0•0•0•Updated Dec 4, 2025Dec 4, 2025

    • cluster-monitoring

      Public
      Python
      •
      MIT License
      •0•2•0•2•Updated Dec 1, 2025Dec 1, 2025

    • protex

      Public
      Proton exchange in solvent molecules using openMM
      molecular-dynamics-simulationtransport-propertiesproton-transfer
      molecular-dynamics-simulationtransport-propertiesproton-transferproton-exchange
      Python
      •
      MIT License
      •0•10•0•8•Updated Nov 25, 2025Nov 25, 2025

    • openmm-ml

      Public
      4d extensions to openmm-ml
      Python
      •
      Other
      •0•0•0•0•Updated Oct 10, 2025Oct 10, 2025

    • mace

      Public
      4d modifications to Mace
      Python
      •
      Other
      •0•0•0•0•Updated Sep 12, 2025Sep 12, 2025

    • cuda_mace

      Public
      CUDA implementations of MACE models
      C++
      •
      Other
      •2•0•0•0•Updated Aug 7, 2025Aug 7, 2025

    • cp_properties

      Public
      Python
      •0•1•0•0•Updated Jun 6, 2025Jun 6, 2025

    • polarizablewater

      Public
      Supporting Information/Data: Insights from the absorption coefficient for the development of polarizable force fields
      Python
      •0•0•0•0•Updated Jan 7, 2025Jan 7, 2025

    • FFGenOpt

      Public
      Rich Text Format
      •1•1•0•0•Updated Jun 10, 2023Jun 10, 2023

    • mdy-newanalysis-package-testdata

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated 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
      •0•0•0•0•Updated Apr 28, 2023Apr 28, 2023

    • .github

      Public
      0•0•0•0•Updated Mar 28, 2023Mar 28, 2023

    • polarizabilities_prediction

      Public
      Atomic polarizabilities for ionic liquids
      Python
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated Oct 21, 2022Oct 21, 2022

    • ForConX

      Public
      Python
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated Jun 23, 2022Jun 23, 2022
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