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    8 repositories

    • seekr2

      Public
      Simulation-Enabled Estimation of Kinetic Rates - Version 2
      condaopenmmmd-simulationsseekr2-openmm-pluginnamd2
      Python
      •
      MIT License
      •6•27•0•1•Updated Jan 30, 2025Jan 30, 2025

    • seekrtools

      Public
      Python
      •
      MIT License
      •1•2•0•1•Updated Nov 4, 2024Nov 4, 2024

    • rmsdplusforceplugin

      Public
      Implements an OpenMM force object that returns the RMSD of a different set of atoms than is aligned
      C++
      •
      GNU Lesser General Public License v2.1
      •0•1•0•0•Updated Nov 1, 2024Nov 1, 2024

    • qmrebind

      Public
      Quantum Mechanical - Molecular Mechanical Re-parameterization of the Receptor-Ligand Binding site implemented in Simulation Enabled Estimation of Kinetic Rates (SEEKR)
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•5•0•0•Updated Oct 28, 2024Oct 28, 2024

    • seekr2_systems

      Public
      A set of example systems that can be used for SEEKR2 calculations.
      Rich Text Format
      •
      MIT License
      •0•0•0•0•Updated Oct 3, 2024Oct 3, 2024

    • seekr2_openmm_plugin-feedstock

      Public
      A conda-smithy repository for seekr2_openmm_plugin.
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •3•1•0•0•Updated Aug 19, 2024Aug 19, 2024

    • openmm_ramd

      Public
      Allows one to run RAMD simulations in OpenMM
      Python
      •
      MIT License
      •2•5•0•0•Updated Jul 15, 2024Jul 15, 2024

    • seekr2_openmm_plugin

      Public
      The SEEKR2 OpenMM Plugin
      C++
      •
      Other
      •1•2•0•0•Updated Oct 26, 2023Oct 26, 2023