Skip to content
Merged
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
61 changes: 61 additions & 0 deletions rbfe_tutorial/cli_tutorial.md
Original file line number Diff line number Diff line change
Expand Up @@ -101,6 +101,67 @@ 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 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
```

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
```

3. The output of the CLI program will now reflect the made changes:

```text
RBFE-NETWORK PLANNER
______________________

Parsing in Files:
Got input:
Small Molecules: SmallMoleculeComponent(name=lig_ejm_54) SmallMoleculeComponent(name=lig_jmc_23) SmallMoleculeComponent(name=lig_ejm_47) SmallMoleculeComponent(name=lig_jmc_27) SmallMoleculeComponent(name=lig_ejm_46) SmallMoleculeComponent(name=lig_ejm_31) SmallMoleculeComponent(name=lig_ejm_42) SmallMoleculeComponent(name=lig_ejm_50) SmallMoleculeComponent(name=lig_ejm_45) SmallMoleculeComponent(name=lig_jmc_28) SmallMoleculeComponent(name=lig_ejm_55) SmallMoleculeComponent(name=lig_ejm_43) SmallMoleculeComponent(name=lig_ejm_48)
Protein: ProteinComponent(name=)
Cofactors: []
Solvent: SolventComponent(name=O, Na+, Cl-)

Using Options:
Mapper: <kartograf.atom_mapper.KartografAtomMapper object at 0x7fea079de790>
Mapping Scorer: <function default_lomap_score at 0x7fea1b423d80>
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

Expand Down