Skip to content

Commit

Permalink
a cute start... more to come
Browse files Browse the repository at this point in the history
  • Loading branch information
RiesBen committed Nov 21, 2023
1 parent 049759b commit 52be995
Showing 1 changed file with 15 additions and 0 deletions.
15 changes: 15 additions & 0 deletions rbfe_tutorial/cli_tutorial.md
Original file line number Diff line number Diff line change
Expand Up @@ -101,6 +101,21 @@ 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.
```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:
```bash
openfe plan-rbfe-network -M tyk2_ligands.sdf -p tyk2_protein.pdb -o network_setup -s settings.yaml
```


## Running the simulations

Expand Down

0 comments on commit 52be995

Please sign in to comment.