--- branches/development/src/nonbonded/Sticky.cpp 2012/05/18 21:44:02 1710 +++ branches/development/src/nonbonded/Sticky.cpp 2013/01/15 16:28:22 1833 @@ -86,9 +86,7 @@ namespace OpenMD { painCave.severity = OPENMD_INFO; painCave.isFatal = 0; simError(); - } - - RealType w0i, v0i, v0pi, rli, rui, rlpi, rupi; + } StickyAdapter sticky1 = StickyAdapter(atomType); @@ -114,7 +112,7 @@ namespace OpenMD { mixer.rup = 0.5 * ( sticky1.getRup() + sticky2.getRup() ); mixer.rbig = max(mixer.ru, mixer.rup); mixer.w0 = sqrt( sticky1.getW0() * sticky2.getW0() ); - mixer.v0 = sqrt( sticky1.getW0() * sticky2.getV0() ); + mixer.v0 = sqrt( sticky1.getV0() * sticky2.getV0() ); mixer.v0p = sqrt( sticky1.getV0p() * sticky2.getV0p() ); mixer.isPower = sticky1.isStickyPower() && sticky2.isStickyPower(); @@ -305,6 +303,8 @@ namespace OpenMD { dspdr = 0.0; } + + *(idat.vpair) += RealType(0.5)*(v0*s*w + v0p*sp*wp); (*(idat.pot))[HYDROGENBONDING_FAMILY] += RealType(0.5)*(v0*s*w + v0p*sp*wp)* *(idat.sw) ;