# | Line 104 | Line 104 | void NVT::moveA() { | |
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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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