HECBioSim
This is the development repository of the UK High End Computing Consortium for Biomolecular Simulation.
UK
Pinned Repositories
hpcbench
A set of benchmarks for biomolecular simulation tools
Longbow
Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run locally but allows simulations to be sent to powerful machines.
longbow-chemshell-grabber
A basic script for using Longbow to launch pyChemshell jobs and periodically extract energies for use in Jupyter notebooks
HECBioSim's Repositories
HECBioSim/Longbow
Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run locally but allows simulations to be sent to powerful machines.
HECBioSim/hpcbench
A set of benchmarks for biomolecular simulation tools
HECBioSim/longbow-chemshell-grabber
A basic script for using Longbow to launch pyChemshell jobs and periodically extract energies for use in Jupyter notebooks