47 |
|
|
48 |
|
zetaScale = zeta * dt; |
49 |
|
|
50 |
< |
std::cerr << "zetaScale = " << zetaScale << "\n"; |
50 |
> |
//std::cerr << "zetaScale = " << zetaScale << "\n"; |
51 |
|
|
52 |
|
// perform thermostat scaling on linear velocities and angular momentum |
53 |
|
for(i = 0; i < entry_plug->n_atoms; i++){ |
121 |
|
|
122 |
|
// determine the change in cell volume |
123 |
|
scale = pow( (1.0 + dt * 3.0 * epsilonDot), (1.0 / 3.0)); |
124 |
< |
std::cerr << "pmol = " << p_mol << " p_ext = " << p_ext << " scale = " << scale << "\n"; |
124 |
> |
//std::cerr << "pmol = " << p_mol << " p_ext = " << p_ext << " scale = " << scale << "\n"; |
125 |
|
|
126 |
|
newBox[0] = oldBox[0] * scale; |
127 |
|
newBox[1] = oldBox[1] * scale; |
141 |
|
zeta += dt * ( (ke_temp*2.0 - NkBT) / qmass ); |
142 |
|
zetaScale = zeta * dt; |
143 |
|
|
144 |
< |
std::cerr << "zetaScale = " << zetaScale << " epsilonScale = " << epsilonScale << "\n"; |
144 |
> |
//std::cerr << "zetaScale = " << zetaScale << " epsilonScale = " << epsilonScale << "\n"; |
145 |
|
|
146 |
|
// apply barostating and thermostating to velocities and angular momenta |
147 |
|
for(i = 0; i < entry_plug->n_atoms; i++){ |