| # | Line 107 | Line 107 | template<typename T> void NVT<T>::moveA() { | |
|---|---|---|
| 107 | dAtom->setJ( ji ); | |
| 108 | dAtom->setA( A ); | |
| 109 | } | |
| 110 | + | } |
| 111 | + | |
| 112 | + | if (nConstrained){ |
| 113 | + | constrainA(); |
| 114 | } | |
| 115 | ||
| 116 | // Finally, evolve chi a half step (just like a velocity) using | |
| # | Line 190 | Line 194 | template<typename T> void NVT<T>::moveB( void ){ | |
| 194 | } | |
| 195 | } | |
| 196 | ||
| 197 | + | if (nConstrained){ |
| 198 | + | constrainB(); |
| 199 | + | } |
| 200 | + | |
| 201 | if (fabs(prevChi - chi) <= chiTolerance) break; | |
| 202 | } | |
| 203 | ||
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