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
11 changes: 8 additions & 3 deletions rbfe_tutorial/cli_tutorial.md
Original file line number Diff line number Diff line change
Expand Up @@ -28,8 +28,7 @@ Then when you run `ls`, you should see that your directory has:

## 1. Set up the campaign

The CLI makes setting up the simulation very easy - it's just a single CLI
command.
The CLI makes setting up the simulation very easy - it's just a single CLI command.
There are separate commands for relative binding free energy (RBFE) and relative hydration free energy setups (RHFE).

For RBFE campaigns, the relevant command is `openfe plan-rbfe-network`.
Expand Down Expand Up @@ -69,7 +68,13 @@ the number of processors available using the `-n` flag:
openfe plan-rbfe-network -M tyk2_ligands.sdf -p tyk2_protein.pdb -o network_setup --n-protocol-repeats 1 -n 4
```

This will result in a directory called `network_setup/`, which is structured like this:

If you are looking to run an RBFE campaign on a system that contains a membrane, you will need to use ``--protein-membrane`` instead of `-p` or ``--protein``.
Membrane-containing protein systems must be provided as fully built, solvated, and pre-equilibrated systems, including correctly defined box vectors.
See the [RBFE calculations of a Protein-Membrane System tutorial](https://docs.openfree.energy/en/latest/tutorials/rbfe_membrane_protein.html) for details on how to prepare the input system.


The `openfe plan-rbfe-network` command will result in a directory called `network_setup/`, which is structured like this:

<!-- top lines from `tree network_setup` -->

Expand Down
Loading