| # | Line 154 | Line 154 | double Thermo::getPressure(){ | |
|---|---|---|
| 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 | } | |
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