other.md

Further details

Running this workflow on HPC systems

This workflow can be run without adaptations on most HPC/Cloud systems, provided that the required software is installed (especially AMBER 18) as environment modules (or otherwise). Additional configuration files are provided for running this workflow with a SLURM managed HPC system.

Interactive jupyter notebooks

To interactively run a jupyter notebook with Snakemake, invoke snakemake via snakemake --edit-notebook and then specifiying the required output file. This automatically opens a jupyter notebook with an editable copy of the notebook.