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descent-workflow Public
A workflow to fit force-fields with descent
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yammbs Public
Forked from openforcefield/yammbsInternal tool for benchmarking force fields
Jupyter Notebook MIT License UpdatedMar 26, 2026 -
Compute interaction energies for the PLA15 set with MACE-OMOL
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smirnoff-plugins Public
Forked from openforcefield/smirnoff-pluginsPlugins to enable using custom functional forms in SMIRNOFF based force fields
Python MIT License UpdatedMar 16, 2026 -
des-lj-fitting Public
Fitting vdW parameters for transferable force fields to dimers using smee
Jupyter Notebook MIT License UpdatedMar 16, 2026 -
smee Public
Forked from openforcefield/smeeDifferentiably evaluate energies using SMIRNOFF force fields
Python MIT License UpdatedMar 3, 2026 -
descent Public
Forked from openforcefield/descentOptimize classical force field parameters against reference data
Python MIT License UpdatedFeb 12, 2026 -
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FEgrow Public
Forked from cole-group/FEgrowAn Open-Source Molecular Builder and Free Energy Preparation Workflow
Jupyter Notebook MIT License UpdatedJan 23, 2026 -
descent-feedstock Public
Forked from conda-forge/descent-feedstockA conda-smithy repository for descent.
BSD 3-Clause "New" or "Revised" License UpdatedJan 22, 2026 -
smee-feedstock Public
Forked from conda-forge/smee-feedstockA conda-smithy repository for smee.
Shell BSD 3-Clause "New" or "Revised" License UpdatedJan 22, 2026 -
GNNImplicitSolvent Public
Forked from rinikerlab/GNNImplicitSolventImplicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
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Example of issue with slow OpenFF SMARTS matching
Jupyter Notebook MIT License UpdatedNov 26, 2025 -
alchemical-best-practices-fjclark Public
Forked from alchemistry/alchemical-best-practicesBest practice document for alchemical free energy calculations going to livecoms journal
Jupyter Notebook Creative Commons Attribution 4.0 International UpdatedNov 6, 2025 -
contorsion Public
Convenience tool for running torsion drives and benchmarking force fields using QCEngine
Python MIT License UpdatedOct 29, 2025 -
Examples showing how to compute per-type energy changes between conformers using SMEE
Jupyter Notebook MIT License UpdatedOct 24, 2025 -
openmm-ml Public
Forked from openmm/openmm-mlHigh level API for using machine learning models in OpenMM simulations
Python Other UpdatedOct 9, 2025 -
de-forcefields-feedstock Public
Forked from conda-forge/de-forcefields-feedstockA conda-smithy repository for de-forcefields.
Python BSD 3-Clause "New" or "Revised" License UpdatedSep 15, 2025 -
smirnoff-plugins-feedstock Public
Forked from conda-forge/smirnoff-plugins-feedstockA conda-smithy repository for smirnoff-plugins.
BSD 3-Clause "New" or "Revised" License UpdatedSep 12, 2025 -
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Robust-Equilibration-Detection-Paper Public
Forked from michellab/Robust-Equilibration-Detection-PaperJupyter Notebook MIT License UpdatedJul 17, 2025 -
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ApoDock_public Public
Forked from ld139/ApoDock_publicCode for ApoDock
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red-molsim-feedstock Public
Forked from conda-forge/red-molsim-feedstockA conda-smithy repository for red-molsim.
BSD 3-Clause "New" or "Revised" License UpdatedApr 25, 2025 -
PackDock Public
Forked from Zhang-Runze/PackDockPackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
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nagl-mbis Public
Forked from bismuthadams1/nagl-mbisTesting out GCNN for charge and volume prediction
Python MIT License UpdatedMar 27, 2025 -
cadams-nagl Public
Forked from bismuthadams1/naglA playground for applying graph convolutional networks to molecules.
Python Other UpdatedMar 27, 2025 -
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biosimspace-openbiosim Public
Forked from OpenBioSim/biosimspaceAn interoperable Python framework for biomolecular simulation.
Python GNU General Public License v3.0 UpdatedFeb 20, 2025 -
dim-smee Public
Forked from jthorton/dim-smeeFitting vdW parameters for transferable force fields to dimers using smee
HTML MIT License UpdatedFeb 14, 2025
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