From 2d6886a7006f34633fe3d95450feaec31c5ffdc9 Mon Sep 17 00:00:00 2001
From: Fabian Zills <fzills@icp.uni-stuttgart.de>
Date: Fri, 16 Aug 2024 12:48:03 +0200
Subject: [PATCH] add `pack` docs

---
 README.md                  | 14 ++++++++++++++
 rdkit2ase/utils/solvate.py |  2 +-
 2 files changed, 15 insertions(+), 1 deletion(-)

diff --git a/README.md b/README.md
index 92e164d..9676c19 100644
--- a/README.md
+++ b/README.md
@@ -22,6 +22,20 @@ print(atoms)
 >>> Atoms(symbols='OH2', pbc=False)
 ```
 
+## Packmol Interface
+If you have [packmol](https://github.com/m3g/packmol) (at least `v20.15.0`) you can use the rdkit2ase interface.
+
+```py
+from rdkit2ase import pack, smiles2conformers
+
+water = smiles2conformers("O", 2)
+ethanol = smiles2conformers("CCO", 5)
+density = 1000  # kg/m^3
+box = pack([water, ethanol], [7, 5], density)
+print(box)
+>>> Atoms(symbols='C10H44O12', pbc=True, cell=[8.4, 8.4, 8.4])
+```
+
 ### Limitations
 
 - `rdkit2ase.ase2rdkit` won't be able to detect higher order bonds.
diff --git a/rdkit2ase/utils/solvate.py b/rdkit2ase/utils/solvate.py
index 41eb76f..da43fe6 100644
--- a/rdkit2ase/utils/solvate.py
+++ b/rdkit2ase/utils/solvate.py
@@ -69,7 +69,7 @@ def pack(
     >>> water = smiles2conformers("O", 1)
     >>> ethanol = smiles2conformers("CCO", 1)
     >>> density = 1000  # kg/m^3
-    >>> packed_system = pack([water, ethanol], [10, 5], density)
+    >>> packed_system = pack([water, ethanol], [7, 5], density)
     >>> print(packed_system)
     Atoms(symbols='C10H44O12', pbc=True, cell=[8.4, 8.4, 8.4])
     """