--- branches/development/src/nonbonded/Sticky.cpp 2013/01/15 16:28:22 1833 +++ branches/development/src/nonbonded/Sticky.cpp 2013/02/20 15:39:39 1850 @@ -35,7 +35,7 @@ * * [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). + * [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). */ @@ -233,6 +233,7 @@ namespace OpenMD { } } + RealType wi = 2.0*(xi2-yi2)*zi / r3; RealType wj = 2.0*(xj2-yj2)*zj / r3; RealType w = wi+wj; @@ -284,6 +285,7 @@ namespace OpenMD { 0.0); if (isPower) { + cerr << "This is probably an error!\n"; RealType frac1 = 0.25; RealType frac2 = 0.75; RealType wi2 = wi*wi; @@ -330,7 +332,7 @@ namespace OpenMD { Vector3d fjj = A2trans * radcomj; // now assemble these with the radial-only terms: - + *(idat.f1) += RealType(0.5) * ((v0*dsdr*w + v0p*dspdr*wp) * *(idat.d) / *(idat.rij) + fii - fjj);