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root/group/trunk/OOPSE/libmdtools/NVT.cpp
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Comparing trunk/OOPSE/libmdtools/NVT.cpp (file contents):
Revision 1233 by chrisfen, Wed Jun 2 14:56:18 2004 UTC vs.
Revision 1234 by tim, Fri Jun 4 03:15:31 2004 UTC

# Line 111 | Line 111 | template<typename T> void NVT<T>::moveA() {
111      }
112    }
113  
114 <  if (nConstrained){
115 <    constrainA();
116 <  }
114 >  rattle->doRattleA();
115  
116    // Finally, evolve chi a half step (just like a velocity) using
117    // temperature at time t, not time t+dt/2
# Line 193 | Line 191 | template<typename T> void NVT<T>::moveB( void ){
191        }
192      }
193  
194 <    if (nConstrained){
197 <      constrainB();
198 <    }
194 >    rattle->doRattleB();
195  
196      if (fabs(prevChi - chi) <= chiTolerance) break;
197    }

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