Skip to content

Commit

Permalink
addin gsettigns section
Browse files Browse the repository at this point in the history
  • Loading branch information
RiesBen committed Nov 26, 2023
1 parent 1f65a33 commit 33993ec
Showing 1 changed file with 34 additions and 5 deletions.
39 changes: 34 additions & 5 deletions rbfe_tutorial/cli_tutorial.md
Original file line number Diff line number Diff line change
Expand Up @@ -101,22 +101,30 @@ how these simulation are set up:
minimum distance of 1.2 nm from the solute to the edge of the box.
4. The protocol used is OpenFE's OpenMM-based Hybrid Topology RFE protocol, with [default settings](https://docs.openfree.energy/en/stable/reference/api/openmm_rfe.html#protocol-settings).

### Customize you Networkplanning with Settings - MORE HERE
You can exchange settings in for the network planning using a `.yaml` file.
## Customize you Campaign Setup

OpenFE contains many different options and methods for setting up a calculation campaign.
The options can be easily accessed and modified with providing a settings
file in the `.yaml` format.
Let's assume you want to exchange the LOMAP atom mapper with the Kartograf
atom mapper and the Minimal Spanning Tree
Network Planner with the Maximal Network Planner, then you could do the following:
1. provide a file like `settings.yaml` with the desired changes:
```yaml
mapper:
method: kartograf

network:
method: generate_maximal_network
```
this you can simply loop in to your CLI command with the `-s` option and a e.g.
`settings.yaml` file:
2. Plan your rbfe network with an additional `-s` flag for passing the settings:
```bash
openfe plan-rbfe-network -M tyk2_ligands.sdf -p tyk2_protein.pdb -o network_setup -s settings.yaml
```

you will be able to check your set Settings in the stdout of your shell:
3. The output of the CLI program will now reflect the made changes:

```text
RBFE-NETWORK PLANNER
______________________
Expand All @@ -134,6 +142,27 @@ Using Options:
Networker: functools.partial(<function generate_maximal_network at 0x7fea18371260>)
```

That concludes the straightforward process of tailoring your OpenFE setup to your specifications.
Additionally, we've provided a snippet for generating YAML files with
various of the current options for your convenience.

Option Examples:

```yaml
mapper:
method: lomap
# method: kartograf
network:
method: generate_minimal_spanning_network
# method: generate_radial_network
# method: generate_maximal_network
# method: generate_minimal_redundant_network
```


**Customize away!**

## Running the simulations

For this tutorial, we have precalculated data that you can load, since
Expand Down

0 comments on commit 33993ec

Please sign in to comment.