From 4332bb2b0d96f058e0f25684f6f981a2e855857e Mon Sep 17 00:00:00 2001
From: Lester Hedges <lester.hedges@gmail.com>
Date: Mon, 22 Jan 2024 15:38:35 +0000
Subject: [PATCH] Append MM1 atom index to the qm_atoms vector.

---
 wrapper/Convert/SireOpenMM/emle.cpp | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/wrapper/Convert/SireOpenMM/emle.cpp b/wrapper/Convert/SireOpenMM/emle.cpp
index bc4021636..a5d9193be 100644
--- a/wrapper/Convert/SireOpenMM/emle.cpp
+++ b/wrapper/Convert/SireOpenMM/emle.cpp
@@ -486,6 +486,9 @@ double EMLEEngineImpl::computeForce(
         // Add to the QM positions.
         xyz_qm.append(QVector<double>({link_vec[0], link_vec[1], link_vec[2]}));
 
+        // Add the MM1 index to the QM atoms vector.
+        qm_atoms.append(qm_idx);
+
         // Append a hydrogen element to the numbers vector.
         numbers.append(1);