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root/OpenMD/branches/development/src/flucq/FluctuatingChargeConstraints.cpp
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Comparing branches/development/src/flucq/FluctuatingChargeConstraints.cpp (file contents):
Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC vs.
Revision 1870 by gezelter, Tue May 7 19:09:54 2013 UTC

# 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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