| # | Line 1 | Line 1 | |
|---|---|---|
| 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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