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  1. seekr2 seekr2 Public

    Simulation-Enabled Estimation of Kinetic Rates - Version 2

    Python 27 6

  2. openmm_ramd openmm_ramd Public

    Allows one to run RAMD simulations in OpenMM

    Python 5 2

  3. qmrebind qmrebind Public

    Forked from anandojha/qmrebind

    Quantum Mechanical - Molecular Mechanical Re-parameterization of the Receptor-Ligand Binding site implemented in Simulation Enabled Estimation of Kinetic Rates (SEEKR)

    Python 4

  4. seekr2_openmm_plugin seekr2_openmm_plugin Public

    The SEEKR2 OpenMM Plugin

    C++ 2 1

  5. seekrtools seekrtools Public

    Python 2 1

  6. seekr2_openmm_plugin-feedstock seekr2_openmm_plugin-feedstock Public

    Forked from conda-forge/seekr2_openmm_plugin-feedstock

    A conda-smithy repository for seekr2_openmm_plugin.

    Shell 1

Repositories

Showing 8 of 8 repositories
  • seekrtools Public
    seekrcentral/seekrtools’s past year of commit activity
    Python 2 MIT 1 0 1 Updated Nov 4, 2024
  • rmsdplusforceplugin Public

    Implements an OpenMM force object that returns the RMSD of a different set of atoms than is aligned

    seekrcentral/rmsdplusforceplugin’s past year of commit activity
    C++ 1 LGPL-2.1 0 0 0 Updated Nov 1, 2024
  • seekr2 Public

    Simulation-Enabled Estimation of Kinetic Rates - Version 2

    seekrcentral/seekr2’s past year of commit activity
    Python 27 MIT 6 0 1 Updated Oct 31, 2024
  • qmrebind Public Forked from anandojha/qmrebind

    Quantum Mechanical - Molecular Mechanical Re-parameterization of the Receptor-Ligand Binding site implemented in Simulation Enabled Estimation of Kinetic Rates (SEEKR)

    seekrcentral/qmrebind’s past year of commit activity
    Python 4 BSD-3-Clause 2 0 0 Updated Oct 28, 2024
  • seekr2_systems Public

    A set of example systems that can be used for SEEKR2 calculations.

    seekrcentral/seekr2_systems’s past year of commit activity
    Rich Text Format 0 MIT 0 0 0 Updated Oct 3, 2024
  • seekr2_openmm_plugin-feedstock Public Forked from conda-forge/seekr2_openmm_plugin-feedstock

    A conda-smithy repository for seekr2_openmm_plugin.

    seekrcentral/seekr2_openmm_plugin-feedstock’s past year of commit activity
    Shell 1 BSD-3-Clause 3 0 0 Updated Aug 19, 2024
  • openmm_ramd Public

    Allows one to run RAMD simulations in OpenMM

    seekrcentral/openmm_ramd’s past year of commit activity
    Python 5 MIT 2 0 0 Updated Jul 15, 2024
  • seekr2_openmm_plugin Public

    The SEEKR2 OpenMM Plugin

    seekrcentral/seekr2_openmm_plugin’s past year of commit activity
    C++ 2 1 0 0 Updated Oct 26, 2023

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