Clear constraints RMSD values upon domains reset

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

diff --git a/src/gromacs/mdlib/lincs.cpp b/src/gromacs/mdlib/lincs.cpp
index 10d8acf46b93f0bb8fbedcf02dfbb1677bef4268..2f8119da4ad3d786a6e3e3944ba678f4516e8961 100644 (file)
--- a/src/gromacs/mdlib/lincs.cpp
+++ b/src/gromacs/mdlib/lincs.cpp
@@ -2132,6 +2132,9 @@ void set_lincs(const InteractionDefinitions& idef,
     }
 
     set_lincs_matrix(li, invmass, lambda);
+
+    li->rmsdData[0] = 0.0;
+    li->rmsdData[1] = 0.0;
 }
 
 //! Issues a warning when LINCS constraints cannot be satisfied.