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2 | 2 |
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3 | 3 | This directory contains example scripts that illustrate various ways of using |
4 | 4 | BioSimSpace. If you have already installed BioSimSpace into a Sire package then |
5 | | -you can run any of the scripts directly, i.e. |
| 5 | +you can run any of the scripts directly, e.g.: |
6 | 6 |
|
7 | 7 | ```bash |
8 | 8 | # Run an example AMBER workflow. |
9 | 9 | $HOME/sire.app/bin/python amber.py |
10 | 10 |
|
11 | 11 | # Run an example NAMD workflow. |
| 12 | +# You'll need to have installed NAMD on your computer. |
12 | 13 | $HOME/sire.app/bin/python namd.py |
13 | 14 |
|
14 | 15 | # Run a generic minimisation node using AMBER input files. |
15 | 16 | $HOME/sire.app/bin/python minimisation.py --steps=1000 --files amber/ala/* |
16 | 17 |
|
17 | 18 | # Run a generic minimisation node using NAMD input files. |
| 19 | +# You'll need to have installed NAMD on your computer. |
18 | 20 | $HOME/sire.app/bin/python minimisation.py --steps=1000 --files namd/ala*/* |
19 | 21 | ``` |
20 | 22 |
|
21 | | -Alternatively, set the `PYTHONPATH` environment so that the python interpreter |
22 | | -can locate BioSimSpace: |
| 23 | +Alternatively, e.g. when developing, set the `PYTHONPATH` environment so that |
| 24 | +the python interpreter can locate BioSimSpace: |
23 | 25 |
|
24 | 26 | ```bash |
25 | 27 | PYTHONPATH=../python $HOME/sire.app/bin/python amber.py |
26 | 28 | ``` |
27 | 29 | ## Notebooks |
28 | 30 |
|
29 | 31 | We also provide several [Jupyter](http://jupyter.org) notebooks that show how |
30 | | -to work with BioSimSpace in an interactive environment. If you used the |
31 | | -regular [setup.py](../python/setup.py) installation, then you should be good |
32 | | -to go. If not, the following describes installation instructions for the |
33 | | -required dependencies. |
| 32 | +to work with BioSimSpace in an interactive environment. Current notebooks are: |
| 33 | + |
| 34 | +* [interactive_md.ipynb](interactive_md.ipynb) - A short notebook showing how |
| 35 | +to interact with a running molecular simulation process in real-time. |
| 36 | +* [minimisation.ipynb](minimisation.ipynb) - An example BioSimSpace node |
| 37 | +showing how to write a fully documented, validated, and portable workflow |
| 38 | +component. |
| 39 | +* [amber.ipynb](amber.ipynb) - A detailed notebook showing how to use the |
| 40 | +low-level functionality of BioSimSpace to set up and configure |
| 41 | +[AMBER](http://ambermd.org) simulations. |
| 42 | + |
| 43 | +To run a notebook, simply launch the Jupyter notebook app: |
| 44 | + |
| 45 | +```bash |
| 46 | +$HOME/sire.app/bin/jupyter notebook |
| 47 | +``` |
| 48 | + |
| 49 | +This will open a notebook dashboard in your browser, where you can click on |
| 50 | +the notebook of your choice. You can also launch a specific notebook directly, |
| 51 | +e.g.: |
| 52 | + |
| 53 | +```bash |
| 54 | +$HOME/sire.app/bin/jupyter notebook interactive_md.ipynb |
| 55 | +``` |
| 56 | + |
| 57 | +If you used the regular [setup.py](../python/setup.py) installation, then you |
| 58 | +should be good to go. If not, the following describes full installation |
| 59 | +instructions for the required dependencies. |
34 | 60 |
|
35 | 61 | To enable plotting functionality in the example notebooks you will also need |
36 | 62 | to install [Matplotlib](https://matplotlib.org): |
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