Fix #21: Last value in pullx- and pullf-file is zero

Caused by an indexing error in apply_external_pull_coord_force
HITS-MCM · Feb 24, 2021 · efef880 · efef880
1 parent df81713
commit efef880
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/gromacs/ramd/ramd.cpp b/src/gromacs/ramd/ramd.cpp
@@ -229,8 +229,8 @@ void RAMD::calculateForces(const ForceProviderInput& forceProviderInput,
     {
         for (int i = 0; i < 3; ++i)
         {
-            get_pull_coord_value(pull, g * 2 + i, &pbc);
-            apply_external_pull_coord_force(pull, g * 2 + i, direction[g][i] * params.group[g].force,
+            get_pull_coord_value(pull, g * 3 + i, &pbc);
+            apply_external_pull_coord_force(pull, g * 3 + i, direction[g][i] * params.group[g].force,
                 &forceProviderInput.mdatoms_, &forceProviderOutput->forceWithVirial_);
         }
     }