Move foreign potential energy accumulation

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

diff --git a/src/gromacs/mdrun/minimize.cpp b/src/gromacs/mdrun/minimize.cpp
index 64882158e233a3f850ac2faac8861bb135928d47..c67ff09cc27e580a5f39da5d5f009f9b4bc64143 100644 (file)
--- a/src/gromacs/mdrun/minimize.cpp
+++ b/src/gromacs/mdrun/minimize.cpp
@@ -901,7 +901,10 @@ void EnergyEvaluator::run(em_state_t* ems, rvec mu_tot, tensor vir, tensor pres,
     clear_mat(ekin);
     enerd->term[F_PRES] = calc_pres(fr->pbcType, inputrec->nwall, ems->s.box, ekin, vir, pres);
 
-    sum_dhdl(enerd, ems->s.lambda, *inputrec->fepvals);
+    if (inputrec->efep != efepNO)
+    {
+        accumulateKineticLambdaComponents(enerd, ems->s.lambda, *inputrec->fepvals);
+    }
 
     if (EI_ENERGY_MINIMIZATION(inputrec->eI))
     {