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root/OpenMD/branches/development/src/integrators/LangevinDynamics.cpp

Comparing:
trunk/src/integrators/LangevinDynamics.cpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/integrators/LangevinDynamics.cpp (file contents), Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC

#	Line 36 | Line 36
36		* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37		* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38		* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	<	* [4]  Vardeman & Gezelter, in progress (2009).
39	>	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	>	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		/**
#	Line 104 | Line 105 | namespace OpenMD {
105
106		ji += (dt2  * PhysicalConstants::energyConvert) * Tb;
107
108	<	rotAlgo->rotate(integrableObject, ji, dt);
108	>	rotAlgo_->rotate(integrableObject, ji, dt);
109
110		integrableObject->setJ(ji);
111		}
#	Line 113 | Line 114 | namespace OpenMD {
114		}
115		} //end for(mol = info_->beginMolecule(i))
116
117	<	rattle->constraintA();
118	<
117	>	flucQ_->moveA();
118	>	rattle_->constraintA();
119		}
120
121		void LangevinDynamics::moveB(){
#	Line 160 | Line 161 | namespace OpenMD {
161		}
162		} //end for(mol = info_->beginMolecule(i))
163
164	<
165	<	rattle->constraintB();
165	<
164	>	flucQ_->moveB();
165	>	rattle_->constraintB();
166		}
167
168

Comparing:
trunk/src/integrators/LangevinDynamics.cpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/integrators/LangevinDynamics.cpp (property svn:keywords), Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC

#	Line 0 | Line 1
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