--- branches/development/src/nonbonded/LJ.cpp 2011/06/09 20:26:29 1579 +++ branches/development/src/nonbonded/LJ.cpp 2011/06/13 22:13:12 1581 @@ -282,13 +282,15 @@ namespace OpenMD { cerr << "myPot = " << myPot << "\n"; cerr << "myPotC = " << myPotC << "\n"; + cerr << "myDerivC = " << myDerivC << "\n"; cerr << "epsilon = " << epsilon << "\n"; cerr << "vdwm = " << *(idat.vdwMult) << "\n"; + cerr << "sw = " << *(idat.sw) << "\n"; RealType pot_temp = *(idat.vdwMult) * epsilon * (myPot - myPotC); *(idat.vpair) += pot_temp; RealType dudr = *(idat.sw) * *(idat.vdwMult) * epsilon * (myDeriv - - myDerivC)*sigmai; + myDerivC)*sigmai; (idat.pot)[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; *(idat.f1) = *(idat.d) * dudr / *(idat.rij);