Remove dysfunctional QMMM interface pt3

[alexxy/gromacs.git] / src / gromacs / mdlib / mdatoms.cpp

diff --git a/src/gromacs/mdlib/mdatoms.cpp b/src/gromacs/mdlib/mdatoms.cpp
index 1426046998ed892ce102e5d8dfa9f85518667ed2..76c5148fc102ed674e79edc0bcba6514e6709f56 100644 (file)
--- a/src/gromacs/mdlib/mdatoms.cpp
+++ b/src/gromacs/mdlib/mdatoms.cpp
@@ -483,20 +483,6 @@ void atoms2md(const gmx_mtop_t* mtop, const t_inputrec* ir, int nindex, const in
             {
                 md->cU2[i] = groups.groupNumbers[SimulationAtomGroupType::User2][ag];
             }
-
-            if (ir->bQMMM)
-            {
-                if (groups.groupNumbers[SimulationAtomGroupType::QuantumMechanics].empty()
-                    || groups.groupNumbers[SimulationAtomGroupType::QuantumMechanics][ag]
-                               < groups.groups[SimulationAtomGroupType::QuantumMechanics].size() - 1)
-                {
-                    md->bQM[i] = TRUE;
-                }
-                else
-                {
-                    md->bQM[i] = FALSE;
-                }
-            }
         }
         GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
     }