# | 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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