Append MM1 atom index to the qm_atoms vector.

OpenBioSim · Jan 22, 2024 · 4332bb2 · 4332bb2
1 parent 4289f1c
commit 4332bb2
Showing 1 changed file with 3 additions and 0 deletions.
diff --git 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);