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Comparing branches/development/src/flucq/FluctuatingChargeConstraints.cpp (file contents):
Revision 1740 by gezelter, Tue Jun 5 18:01:50 2012 UTC vs.
Revision 1870 by gezelter, Tue May 7 19:09:54 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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