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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 70 21

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 27 6

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.

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6. seekrcentral/seekrtools seekrcentral/seekrtools Public

   Python 2 1