--- branches/development/src/flucq/FluctuatingChargeParameters.cpp 2012/05/31 12:25:30 1731 +++ trunk/src/flucq/FluctuatingChargeParameters.cpp 2013/07/19 21:25:45 1908 @@ -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). */ @@ -54,6 +54,8 @@ namespace OpenMD { DefineOptionalParameterWithDefaultValue(MaxIterations, "maxIterations", 100); DefineOptionalParameterWithDefaultValue(TargetTemp, "targetTemp", 1.0e-6); DefineOptionalParameterWithDefaultValue(TauThermostat, "tauThermostat", 10.0); + DefineOptionalParameterWithDefaultValue(DragCoefficient, "dragCoefficient", 0.01); + DefineOptionalParameterWithDefaultValue(ConstrainRegions, "constrainRegions", false); } FluctuatingChargeParameters::~FluctuatingChargeParameters() { @@ -66,6 +68,7 @@ namespace OpenMD { CheckParameter(MaxIterations, isPositive()); CheckParameter(TargetTemp, isNonNegative()); CheckParameter(TauThermostat, isPositive()); + CheckParameter(DragCoefficient, isPositive()); } }