# | Line 1 | Line 1 | |
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1 | #include <math.h> | |
2 | + | |
3 | #include "Atom.hpp" | |
4 | #include "SRI.hpp" | |
5 | #include "AbstractClasses.hpp" | |
# | Line 97 | Line 98 | template<typename T> void NPT<T>::moveA() { | |
98 | tStats->getCOM(COM); | |
99 | ||
100 | //evolve velocity half step | |
101 | + | |
102 | + | calcVelScale(); |
103 | + | |
104 | for( i=0; i<nAtoms; i++ ){ | |
105 | ||
106 | atoms[i]->getVel( vel ); | |
# | Line 223 | Line 227 | template<typename T> void NPT<T>::moveB( void ){ | |
227 | ||
228 | this->evolveChiB(); | |
229 | this->evolveEtaB(); | |
230 | + | this->calcVelScale(); |
231 | ||
232 | for( i=0; i<nAtoms; i++ ){ | |
233 |
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