| 154 |
|
} |
| 155 |
|
|
| 156 |
|
double Thermo::getPressure(){ |
| 157 |
< |
|
| 158 |
< |
// const double conv_Pa_atm = 9.901E-6; // convert Pa -> atm |
| 159 |
< |
// const double conv_internal_Pa = 1.661E-7; //convert amu/(fs^2 A) -> Pa |
| 160 |
< |
// const double conv_A_m = 1.0E-10; //convert A -> m |
| 157 |
> |
// returns pressure in units amu*fs^-2*Ang^-1 |
| 158 |
> |
// routine derived via viral theorem description in: |
| 159 |
> |
// Paci, E. and Marchi, M. J.Phys.Chem. 1996, 100, 4314-4322 |
| 160 |
|
|
| 161 |
|
return 0.0; |
| 162 |
|
} |
| 211 |
|
|
| 212 |
|
av2 = 2.0 * kebar / atoms[vr]->getMass(); |
| 213 |
|
vbar = sqrt( av2 ); |
| 214 |
< |
|
| 214 |
> |
|
| 215 |
|
// vbar = sqrt( 8.31451e-7 * temperature / atoms[vr]->getMass() ); |
| 216 |
|
|
| 217 |
|
// picks random velocities from a gaussian distribution |
