--- trunk/src/nonbonded/Morse.cpp 2014/09/02 18:31:44 2017 +++ trunk/src/nonbonded/Morse.cpp 2014/10/31 18:57:19 2032 @@ -139,7 +139,8 @@ namespace OpenMD { void Morse::calcForce(InteractionData &idat) { if (!initialized_) initialize(); - + + MorseInteractionData &mixer = MixingMap[Mtids[idat.atid1]][Mtids[idat.atid2]]; RealType myPot = 0.0; @@ -171,7 +172,6 @@ namespace OpenMD { switch(variant) { case mtShifted : { - myPot = De * (expfnc2 - 2.0 * expfnc); myDeriv = 2.0 * De * beta * (expfnc - expfnc2); @@ -190,7 +190,6 @@ namespace OpenMD { break; } case mtRepulsive : { - myPot = De * expfnc2; myDeriv = -2.0 * De * beta * expfnc2; @@ -223,7 +222,7 @@ namespace OpenMD { (*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; *(idat.f1) = *(idat.d) * dudr / *(idat.rij); - + return; }