154 |
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} |
155 |
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156 |
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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 |
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161 |
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return 0.0; |
162 |
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} |
211 |
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212 |
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av2 = 2.0 * kebar / atoms[vr]->getMass(); |
213 |
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vbar = sqrt( av2 ); |
214 |
< |
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214 |
> |
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215 |
|
// vbar = sqrt( 8.31451e-7 * temperature / atoms[vr]->getMass() ); |
216 |
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217 |
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// picks random velocities from a gaussian distribution |