--- branches/development/src/nonbonded/GB.cpp 2010/10/03 22:18:59 1505 +++ branches/development/src/nonbonded/GB.cpp 2011/01/05 14:49:05 1536 @@ -263,7 +263,7 @@ namespace OpenMD { } } - void GB::calcForce(InteractionData idat) { + void GB::calcForce(InteractionData &idat) { if (!initialized_) initialize(); @@ -357,11 +357,11 @@ namespace OpenMD { Vector3d rxu2 = cross(idat.d, ul2); Vector3d uxu = cross(ul1, ul2); - idat.pot += U*idat.sw; + idat.pot[0] += U*idat.sw; idat.f1 += dUdr * rhat + dUda * ul1 + dUdb * ul2; idat.t1 += dUda * rxu1 - dUdg * uxu; idat.t2 += dUdb * rxu2 - dUdg * uxu; - idat.vpair += U*idat.sw; + idat.vpair[0] += U*idat.sw; return;