# | Line 40 | Line 40 | void ExtendedSystem::NoseHooverNVT( double dt, double | |
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40 | // qmass is set in the parameter file | |
41 | ||
42 | zeta += dt * ( (ke_temp*2.0 - NkBT) / qmass ); | |
43 | + | std::cerr << "ke_temp = " << ke_temp << "\n"; |
44 | + | |
45 | zetaScale = zeta * dt; | |
46 | + | |
47 | ||
48 | + | |
49 | // perform thermostat scaling on linear velocities and angular momentum | |
50 | for(i = 0; i < nAtoms; i++){ | |
51 |
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