--- branches/development/src/nonbonded/MAW.cpp 2011/11/22 14:37:41 1664 +++ trunk/src/nonbonded/MAW.cpp 2013/06/16 15:15:42 1879 @@ -35,8 +35,9 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). - * [4] Vardeman & Gezelter, in progress (2009). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include @@ -173,7 +174,7 @@ namespace OpenMD { myDerivC = 0.0; } else if (idat.shiftedForce) { myPotC = D_e * (expfnc2C - 2.0 * expfncC); - myDerivC = 2.0 * D_e * beta * (expfnc2C - expfnc2C); + myDerivC = 2.0 * D_e * beta * (expfncC - expfnc2C); myPotC += myDerivC * ( *(idat.rij) - *(idat.rcut) ); } else { myPotC = 0.0; @@ -184,7 +185,6 @@ namespace OpenMD { RealType y = r.y(); RealType z = r.z(); RealType x2 = x * x; - RealType y2 = y * y; RealType z2 = z * z; RealType r3 = *(idat.r2) * *(idat.rij) ;