--- trunk/src/integrators/DLM.cpp 2012/08/22 02:28:28 1782 +++ trunk/src/integrators/DLM.cpp 2013/06/17 18:28:30 1880 @@ -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). */ @@ -108,7 +108,7 @@ namespace OpenMD { RotMat3x3d rot = RotMat3x3d::identity(); // initalize rot as a unit matrix // use a small angle aproximation for sin and cosine - + angleSqr = angle * angle; angleSqrOver4 = angleSqr / 4.0; top = 1.0 - angleSqrOver4; @@ -116,11 +116,10 @@ namespace OpenMD { cosAngle = top / bottom; sinAngle = angle / bottom; - + // or don't use the small angle approximation: //cosAngle = cos(angle); //sinAngle = sin(angle); - rot(axes1, axes1) = cosAngle; rot(axes2, axes2) = cosAngle;