--- trunk/src/nonbonded/Morse.cpp 2014/10/31 18:57:19 2032 +++ trunk/src/nonbonded/Morse.cpp 2015/03/07 21:41:51 2071 @@ -52,7 +52,7 @@ namespace OpenMD { namespace OpenMD { - Morse::Morse() : name_("Morse"), initialized_(false), forceField_(NULL) {} + Morse::Morse() : initialized_(false), forceField_(NULL), name_("Morse") {} void Morse::initialize() { @@ -213,12 +213,10 @@ namespace OpenMD { } } - RealType pot_temp = *(idat.vdwMult) * (myPot - myPotC); *(idat.vpair) += pot_temp; RealType dudr = *(idat.sw) * *(idat.vdwMult) * (myDeriv - myDerivC); - (*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; *(idat.f1) = *(idat.d) * dudr / *(idat.rij);