Python Submit Scripts

The following pages document the Python submit scripts. If you are interested in using the Python modules, read the documentation of the Python Modules instead.

Simulation 

Python scripts that submit simulations to the Slurm Workload Manager.

submit_gmx_mdrun

Start or continue a molecular dynamics (MD) simulation with Gromacs on a computing cluster that uses the Slurm Workload Manager.

Analysis 

Python scripts that submit analysis tasks to the Slurm Workload Manager.

`submit_gmx_analyses_lintf2_ether`	Submit Gromacs analysis tools for systems containing LiTFSI and linear poly(ethylene oxides) of arbitrary length (including dimethyl ether) to the Slurm Workload Manager of an HPC cluster.
`submit_mdt_analyses_lintf2_ether`	Submit MDTools analysis scripts for systems containing LiTFSI and linear poly(ethylene oxides) of arbitrary length (including dimethyl ether) to the Slurm Workload Manager of an HPC cluster.