ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/flucq/FluctuatingChargeLangevin.cpp
(Generate patch)

Comparing branches/development/src/flucq/FluctuatingChargeLangevin.cpp (file contents):
Revision 1768 by gezelter, Sat Jul 7 03:59:27 2012 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 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 134 | Line 134 | namespace OpenMD {
134      Molecule::FluctuatingChargeIterator  j;
135      Molecule* mol;
136      Atom* atom;
137 <    RealType cvel, cpos, cfrc, cmass, randomForce, frictionForce;
137 >    RealType cvel, cfrc, cmass, randomForce, frictionForce;
138      RealType velStep, oldFF;  // used to test for convergence
139  
140      for (mol = info_->beginMolecule(i); mol != NULL;
# Line 143 | Line 143 | namespace OpenMD {
143             atom = mol->nextFluctuatingCharge(j)) {
144  
145          cvel = atom->getFlucQVel();
146 –        cpos = atom->getFlucQPos();
146          cfrc = atom->getFlucQFrc();
147          cmass = atom->getChargeMass();      
148  

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines