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Pinned

  1. MiaoLab20/gamd-openmm MiaoLab20/gamd-openmm Public

    Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost p…

    Python 62 18

  2. anandojha/qmmmrebind anandojha/qmmmrebind Public

    Quantum Mechanics – Molecular Mechanics ( QMMM ) forcefield Reparamaterisation of the Binding site for the receptor-ligand complexes

    Python 5 2

  3. seekrcentral/seekr2 seekrcentral/seekr2 Public

    Simulation-Enabled Estimation of Kinetic Rates - Version 2

    Python 26 4

  4. seekrcentral/seekr2_openmm_plugin seekrcentral/seekr2_openmm_plugin Public

    The SEEKR2 OpenMM Plugin

    C++ 2 1

  5. seekrcentral/seekr2_systems seekrcentral/seekr2_systems Public

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

    Rich Text Format

  6. seekrcentral/seekrtools seekrcentral/seekrtools Public

    Python 1 1