| # | Line 104 | Line 104 | void NVT::moveA() { | |
|---|---|---|
| 104 | ||
| 105 | } | |
| 106 | ||
| 107 | < | //constraintAlgorithm->doConstrainA(); |
| 107 | > | rattle->constraintA(); |
| 108 | ||
| 109 | // Finally, evolve chi a half step (just like a velocity) using | |
| 110 | // temperature at time t, not time t+dt/2 | |
| # | Line 195 | Line 195 | void NVT::moveB() { | |
| 195 | } | |
| 196 | ||
| 197 | ||
| 198 | < | //constraintAlgorithm->doConstrainB(); |
| 198 | > | rattle->constraintB(); |
| 199 | ||
| 200 | if (fabs(prevChi - chi) <= chiTolerance_) | |
| 201 | break; | |
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