Move dispersion correction call to do_force()

[alexxy/gromacs.git] / src / gromacs / modularsimulator / computeglobalselement.cpp

diff --git a/src/gromacs/modularsimulator/computeglobalselement.cpp b/src/gromacs/modularsimulator/computeglobalselement.cpp
index 6a3bcc55e745deb8c8011e00d25ccf2223b3d2a6..233e6fca83780692c44abc4d20e3305133055dc9 100644 (file)
--- a/src/gromacs/modularsimulator/computeglobalselement.cpp
+++ b/src/gromacs/modularsimulator/computeglobalselement.cpp
@@ -280,13 +280,9 @@ void ComputeGlobalsElement<algorithm>::compute(gmx::Step            step,
     auto lastbox = useLastBox ? statePropagatorData_->constPreviousBox()
                               : statePropagatorData_->constBox();
 
-    const real vdwLambda = freeEnergyPerturbationElement_
-                                   ? freeEnergyPerturbationElement_->constLambdaView()[efptVDW]
-                                   : 0;
-
     compute_globals(
-            gstat_, cr_, inputrec_, fr_, energyElement_->ekindata(), x, v, box, vdwLambda,
-            mdAtoms_->mdatoms(), nrnb_, &vcm_, step != -1 ? wcycle_ : nullptr, energyElement_->enerdata(),
+            gstat_, cr_, inputrec_, fr_, energyElement_->ekindata(), x, v, box, mdAtoms_->mdatoms(),
+            nrnb_, &vcm_, step != -1 ? wcycle_ : nullptr, energyElement_->enerdata(),
             energyElement_->forceVirial(step), energyElement_->constraintVirial(step),
             energyElement_->totalVirial(step), energyElement_->pressure(step), constr_, signaller,
             lastbox, &totalNumberOfBondedInteractions_, energyElement_->needToSumEkinhOld(),