Use constexpr for physical constants and move them into gmx namespace

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

diff --git a/src/gromacs/mdlib/sim_util.cpp b/src/gromacs/mdlib/sim_util.cpp
index b9e9bbc4a25075e1d6596062af42f9d4fdd7840c..0bcf0c5451e9eb77b6532f5ec1e826516099db23 100644 (file)
--- a/src/gromacs/mdlib/sim_util.cpp
+++ b/src/gromacs/mdlib/sim_util.cpp
@@ -485,7 +485,7 @@ static real averageKineticEnergyEstimate(const t_grpopts& groupOptions)
         if (groupOptions.tau_t[g] >= 0)
         {
             nrdfCoupled += groupOptions.nrdf[g];
-            kineticEnergy += groupOptions.nrdf[g] * 0.5 * groupOptions.ref_t[g] * BOLTZ;
+            kineticEnergy += groupOptions.nrdf[g] * 0.5 * groupOptions.ref_t[g] * gmx::c_boltz;
         }
         else
         {