| # | Line 109 | Line 109 | namespace OpenMD { | |
|---|---|---|
| 109 | ||
| 110 | } | |
| 111 | } //end for(mol = info_->beginMolecule(i)) | |
| 112 | – | |
| 112 | flucQ_->moveA(); | |
| 113 | rattle_->constraintA(); | |
| 114 | } | |
| # | Line 163 | Line 162 | namespace OpenMD { | |
| 162 | ||
| 163 | ||
| 164 | RealType NVE::calcConservedQuantity() { | |
| 165 | < | return thermo.getTotalE(); |
| 165 | > | return thermo.getTotalEnergy(); |
| 166 | } | |
| 167 | ||
| 168 | } //end namespace OpenMD | |
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