--- trunk/src/primitives/RigidBody.cpp 2009/11/25 20:02:06 1390 +++ branches/development/src/primitives/RigidBody.cpp 2011/11/22 20:38:56 1665 @@ -36,7 +36,8 @@ * [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). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include #include @@ -118,8 +119,12 @@ namespace OpenMD { ephi[1] = 0.0; ephi[2] = 1.0; - etheta[0] = -sphi; - etheta[1] = cphi; + //etheta[0] = -sphi; + //etheta[1] = cphi; + //etheta[2] = 0.0; + + etheta[0] = cphi; + etheta[1] = sphi; etheta[2] = 0.0; epsi[0] = stheta * cphi;