diff --git a/applications/solvers/molecularDynamics/mdFoam/mdFoam.C b/applications/solvers/molecularDynamics/mdFoam/mdFoam.C index 37c5cbff9a..99a9e90d7d 100644 --- a/applications/solvers/molecularDynamics/mdFoam/mdFoam.C +++ b/applications/solvers/molecularDynamics/mdFoam/mdFoam.C @@ -31,7 +31,7 @@ Description \*---------------------------------------------------------------------------*/ #include "fvCFD.H" -//#include "md.H" +#include "md.H" #include "potential.H" int main(int argc, char *argv[]) @@ -43,6 +43,8 @@ int main(int argc, char *argv[]) potential pot(mesh); + moleculeCloud molecules(mesh, pot); + Info << "\nStarting time loop\n" << endl; while (runTime.run()) diff --git a/applications/solvers/molecularDynamics/mdTransportProperitesFoam/mdTransportProperitesFoam.C b/applications/solvers/molecularDynamics/mdTransportProperitesFoam/mdTransportProperitesFoam.C index 61c94d81d4..a65ae3474d 100755 --- a/applications/solvers/molecularDynamics/mdTransportProperitesFoam/mdTransportProperitesFoam.C +++ b/applications/solvers/molecularDynamics/mdTransportProperitesFoam/mdTransportProperitesFoam.C @@ -53,7 +53,7 @@ int main(int argc, char *argv[]) # include "createAutoCorrelationFunctions.H" label nAveragingSteps = 0; - + Info << "\nStarting time loop\n" << endl; while (runTime.run()) @@ -87,6 +87,6 @@ int main(int argc, char *argv[]) # include "calculateTransportProperties.H" Info << "End\n" << endl; - + return(0); } diff --git a/src/lagrangian/molecularDynamics/molecule/molecule/molecule.H b/src/lagrangian/molecularDynamics/molecule/molecule/molecule.H index 95a519ef59..8fb1f5ebab 100644 --- a/src/lagrangian/molecularDynamics/molecule/molecule/molecule.H +++ b/src/lagrangian/molecularDynamics/molecule/molecule/molecule.H @@ -80,16 +80,19 @@ public: // Private data - List siteReferencePositions_; + List siteReferencePositions_; - List siteCharges_; + List siteCharges_; - List