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Added more detailed information regarding specific notebook examples.
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demo/README.md

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This directory contains example scripts that illustrate various ways of using
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BioSimSpace. If you have already installed BioSimSpace into a Sire package then
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you can run any of the scripts directly, i.e.
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you can run any of the scripts directly, e.g.:
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```bash
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# Run an example AMBER workflow.
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$HOME/sire.app/bin/python amber.py
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# Run an example NAMD workflow.
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# You'll need to have installed NAMD on your computer.
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$HOME/sire.app/bin/python namd.py
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# Run a generic minimisation node using AMBER input files.
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$HOME/sire.app/bin/python minimisation.py --steps=1000 --files amber/ala/*
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# Run a generic minimisation node using NAMD input files.
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# You'll need to have installed NAMD on your computer.
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$HOME/sire.app/bin/python minimisation.py --steps=1000 --files namd/ala*/*
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```
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Alternatively, set the `PYTHONPATH` environment so that the python interpreter
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can locate BioSimSpace:
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Alternatively, e.g. when developing, set the `PYTHONPATH` environment so that
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the python interpreter can locate BioSimSpace:
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```bash
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PYTHONPATH=../python $HOME/sire.app/bin/python amber.py
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```
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## Notebooks
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We also provide several [Jupyter](http://jupyter.org) notebooks that show how
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to work with BioSimSpace in an interactive environment. If you used the
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regular [setup.py](../python/setup.py) installation, then you should be good
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to go. If not, the following describes installation instructions for the
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required dependencies.
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to work with BioSimSpace in an interactive environment. Current notebooks are:
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* [interactive_md.ipynb](interactive_md.ipynb) - A short notebook showing how
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to interact with a running molecular simulation process in real-time.
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* [minimisation.ipynb](minimisation.ipynb) - An example BioSimSpace node
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showing how to write a fully documented, validated, and portable workflow
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component.
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* [amber.ipynb](amber.ipynb) - A detailed notebook showing how to use the
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low-level functionality of BioSimSpace to set up and configure
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[AMBER](http://ambermd.org) simulations.
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To run a notebook, simply launch the Jupyter notebook app:
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```bash
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$HOME/sire.app/bin/jupyter notebook
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```
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This will open a notebook dashboard in your browser, where you can click on
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the notebook of your choice. You can also launch a specific notebook directly,
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e.g.:
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```bash
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$HOME/sire.app/bin/jupyter notebook interactive_md.ipynb
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```
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If you used the regular [setup.py](../python/setup.py) installation, then you
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should be good to go. If not, the following describes full installation
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instructions for the required dependencies.
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To enable plotting functionality in the example notebooks you will also need
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to install [Matplotlib](https://matplotlib.org):

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