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// routine derived via viral theorem description in: |
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// Paci, E. and Marchi, M. J.Phys.Chem. 1996, 100, 4314-4322 |
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< |
const double convert = 4.184e-4; |
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> |
const double e_convert = 4.184e-4; |
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> |
const double p_convert = 1.63882576e8; |
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double molmass; |
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double vcom[3]; |
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double p_local, p_sum, p_mol, virial; |
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virial = tau[0] + tau[4] + tau[8]; |
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entry_plug->getBox(theBox); |
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< |
p_mol = (p_sum - virial*convert) / (3.0 * theBox[0] * theBox[1]* theBox[2]); |
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< |
|
174 |
> |
p_mol = p_convert * (p_sum - virial*e_convert) / |
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> |
(3.0 * theBox[0] * theBox[1]* theBox[2]); |
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> |
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return p_mol; |
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} |
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