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root/OpenMD/trunk/src/flucq/FluctuatingChargeNVT.cpp
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Comparing:
branches/development/src/flucq/FluctuatingChargeNVT.cpp (file contents), Revision 1764 by gezelter, Tue Jul 3 18:32:27 2012 UTC vs.
trunk/src/flucq/FluctuatingChargeNVT.cpp (file contents), Revision 2071 by gezelter, Sat Mar 7 21:41:51 2015 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 49 | Line 49 | namespace OpenMD {
49   namespace OpenMD {
50  
51    FluctuatingChargeNVT::FluctuatingChargeNVT(SimInfo* info) :
52 <    FluctuatingChargePropagator(info), chiTolerance_ (1e-6),
53 <    maxIterNum_(4), thermo(info),
54 <    snap(info->getSnapshotManager()->getCurrentSnapshot()) {    
52 >    FluctuatingChargePropagator(info), maxIterNum_(4), chiTolerance_ (1e-6),
53 >    snap(info->getSnapshotManager()->getCurrentSnapshot()), thermo(info) {  
54    }
55  
56    void FluctuatingChargeNVT::initialize() {
# Line 186 | Line 185 | namespace OpenMD {
185               atom = mol->nextFluctuatingCharge(j)) {
186  
187            cfrc = atom->getFlucQFrc();
189 –          cvel =atom->getFlucQVel();
188            cmass = atom->getChargeMass();
189            
190            // velocity half step

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