Pinned Repositories
openmm_ramd
Allows one to run RAMD simulations in OpenMM
qmrebind
Quantum Mechanical - Molecular Mechanical Re-parameterization of the Receptor-Ligand Binding site implemented in Simulation Enabled Estimation of Kinetic Rates (SEEKR)
seekr2
Simulation-Enabled Estimation of Kinetic Rates - Version 2
seekr2_openmm_plugin
The SEEKR2 OpenMM Plugin
seekr2_openmm_plugin-feedstock
A conda-smithy repository for seekr2_openmm_plugin.
seekr2_systems
A set of example systems that can be used for SEEKR2 calculations.
seekrtools
seekrcentral's Repositories
seekrcentral/seekr2
Simulation-Enabled Estimation of Kinetic Rates - Version 2
seekrcentral/openmm_ramd
Allows one to run RAMD simulations in OpenMM
seekrcentral/qmrebind
Quantum Mechanical - Molecular Mechanical Re-parameterization of the Receptor-Ligand Binding site implemented in Simulation Enabled Estimation of Kinetic Rates (SEEKR)
seekrcentral/seekr2_openmm_plugin
The SEEKR2 OpenMM Plugin
seekrcentral/seekr2_openmm_plugin-feedstock
A conda-smithy repository for seekr2_openmm_plugin.
seekrcentral/seekrtools
seekrcentral/seekr2_systems
A set of example systems that can be used for SEEKR2 calculations.