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.