--- branches/development/src/nonbonded/GB.cpp 2010/07/27 21:17:31 1483 +++ branches/development/src/nonbonded/GB.cpp 2010/07/28 19:52:00 1485 @@ -106,6 +106,10 @@ namespace OpenMD { } void GB::initialize() { + + ForceFieldOptions& fopts = forceField_->getForceFieldOptions(); + mu_ = fopts.getGayBerneMu(); + nu_ = fopts.getGayBerneNu(); ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes(); ForceField::AtomTypeContainer::MapTypeIterator i; AtomType* at; @@ -282,8 +286,8 @@ namespace OpenMD { RealType xpap2 = mixer.xpap2; RealType xpapi2 = mixer.xpapi2; - Vector3d ul1 = A1.getColumn(2); - Vector3d ul2 = A2.getColumn(2); + Vector3d ul1 = A1.getRow(2); + Vector3d ul2 = A2.getRow(2); RealType a, b, g; @@ -391,7 +395,7 @@ namespace OpenMD { // will disappear, as will the transpose below: calcForce(atype1, atype2, disp, *r, *r2, *sw, *vdwMult, *vpair, *pot, - Ai.transpose(), Aj.transpose(), frc, trq1, trq1); + Ai, Aj, frc, trq1, trq1); f1[0] = frc.x(); f1[1] = frc.y();