| # | Line 174 | Line 174 | template<typename T> void Integrator<T>::integrate(voi | |
|---|---|---|
| 174 | // initialize the forces before the first step | |
| 175 | ||
| 176 | calcForce(1, 1); | |
| 177 | < | // myFF->doForces(1,1); |
| 178 | < | |
| 177 | > | |
| 178 | if (info->setTemp){ | |
| 179 | thermalize(); | |
| 180 | } | |
| # | Line 191 | Line 190 | template<typename T> void Integrator<T>::integrate(voi | |
| 190 | currSample = sampleTime + info->getTime(); | |
| 191 | currThermal = thermalTime+ info->getTime(); | |
| 192 | currStatus = statusTime + info->getTime(); | |
| 194 | – | >>>>>>> 1.18 |
| 193 | ||
| 194 | dumpOut->writeDump(info->getTime()); | |
| 195 | statOut->writeStat(info->getTime()); | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |