Use ObservablesReducer for LINCS RMSD computation

[alexxy/gromacs.git] / src / gromacs / mdrun / runner.cpp

diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
index 5daf1606ca1256a9585148cc4367272b11aceaa8..8c3fbdf517855a22e7f5e9689a515619c193e7c5 100644 (file)
--- a/src/gromacs/mdrun/runner.cpp
+++ b/src/gromacs/mdrun/runner.cpp
@@ -1975,7 +1975,8 @@ int Mdrunner::mdrunner()
                                       ms,
                                       &nrnb,
                                       wcycle.get(),
-                                      fr->bMolPBC);
+                                      fr->bMolPBC,
+                                      &observablesReducerBuilder);
 
         /* Energy terms and groups */
         gmx_enerdata_t enerd(mtop.groups.groups[SimulationAtomGroupType::EnergyOutput].size(),