GROMACS demo notebook

Source files for GROMACS tutorial notebook: Lipid self-assembly using coarse-grained Martini force field.

How to run

Login to Puhti web interface and select Jupyter for courses.
Course module name is gromacs-demo-[en|fi], select either along with appropriate computational resources.
- en for English version, fi for Finnish.
- Not much memory is needed, but selecting multiple cores is informative to see how parallelization affects the performance.
Launch the notebook and follow the instructions.

The notebook uses the dependencies listed in def.yml.

Name		Name	Last commit message	Last commit date
Latest commit History 41 Commits
ff22		ff22
template		template
LICENSE		LICENSE
README.md		README.md
clean.sh		clean.sh
config.py		config.py
def.yml		def.yml
gromacs-en.ipynb		gromacs-en.ipynb
gromacs-fi.ipynb		gromacs-fi.ipynb
init_files.sh		init_files.sh