Store dHdL for all neighbor lambdas

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

diff --git a/src/gromacs/mdlib/md_support.cpp b/src/gromacs/mdlib/md_support.cpp
index fb3a048e72466a8034d0eeed3aeb2ece39bf24ab..9eb763a25d1a47b826353e1950c422999c3cd49e 100644 (file)
--- a/src/gromacs/mdlib/md_support.cpp
+++ b/src/gromacs/mdlib/md_support.cpp
@@ -271,6 +271,11 @@ void compute_globals(gmx_global_stat*               gstat,
         enerd->dvdl_lin[efptMASS] = static_cast<double>(dvdl_ekin);
 
         enerd->term[F_EKIN] = trace(ekind->ekin);
+
+        for (auto& dhdl : enerd->dhdlLambda)
+        {
+            dhdl += enerd->dvdl_lin[efptMASS];
+        }
     }
 
     /* ########## Now pressure ############## */