HbondEnergy = std::round(HbondEnergy * 1000) / 1000;
-// if ( HbondEnergy < minEnergy ){ // I don't think that this is correct
-// HbondEnergy = minEnergy;
-// }
+ if ( HbondEnergy < minEnergy ){ // I don't think that this is correct
+ HbondEnergy = minEnergy;
+ }
// std::cout << "Calculated energy = " << HbondEnergy << std::endl;
}