--- trunk/src/brains/ForceManager.cpp 2013/08/05 21:46:11 1924 +++ trunk/src/brains/ForceManager.cpp 2013/08/07 15:24:16 1925 @@ -710,7 +710,7 @@ namespace OpenMD { RealType dVdFQ1(0.0); RealType dVdFQ2(0.0); potVec longRangePotential(0.0); - potVec reciprocalPotential(0.0); + RealType reciprocalPotential(0.0); potVec workPot(0.0); potVec exPot(0.0); Vector3d eField1(0.0); @@ -928,6 +928,8 @@ namespace OpenMD { fDecomp_->collectData(); if (cutoffMethod_ == EWALD_FULL) { interactionMan_->doReciprocalSpaceSum(reciprocalPotential); + + curSnapshot->setReciprocalPotential(reciprocalPotential); } if (info_->requiresSelfCorrection()) { @@ -941,7 +943,7 @@ namespace OpenMD { fDecomp_->collectSelfData(); longRangePotential = *(fDecomp_->getEmbeddingPotential()) + - *(fDecomp_->getPairwisePotential()) + reciprocalPotential; + *(fDecomp_->getPairwisePotential()); curSnapshot->setLongRangePotential(longRangePotential);