[ViewVC] Diff of: OpenMD/trunk/src/flucq/FluctuatingChargeConstraints.cpp

Comparing trunk/src/flucq/FluctuatingChargeConstraints.cpp (file contents):
Revision 1878 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

#	Line 35 \| Line 35
35		*
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).
38	>	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39		* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40		* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
#	Line 108 \| Line 108 \| namespace OpenMD {
108
109		for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
110		atom = mol->nextFluctuatingCharge(j)) {
111	<	constrainedFrc = atom->getFlucQFrc() - totalFrc - totalMolFrc;
111	>	//constrainedFrc = atom->getFlucQFrc() - totalFrc - totalMolFrc;
112	>	constrainedFrc = atom->getFlucQFrc() - totalMolFrc;
113		atom->setFlucQFrc(constrainedFrc);
114		}
115		}

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