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namespace oopse { |
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namespace OOPSEConstant { |
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< |
const double kb = 1.9872156E-3; // boltzman's constant in kcal/(mol K) |
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< |
const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K |
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< |
const double energyConvert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2 |
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< |
const double pressureConvert = 1.63882576e8; // //converts amu*fs^-2*Ang^-1 -> atm |
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< |
const double surfaceTensorConvert = 1.43936; // convert N/m to kcal/mol*Ang^-2 |
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> |
const RealType kb = 1.9872156E-3; // boltzman's constant in kcal/(mol K) |
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> |
const RealType kB = 8.31451e-7; // boltzmann constant amu*Ang^2*fs^-2/K |
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> |
const RealType energyConvert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2 |
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> |
const RealType rotationalEnergyConvert = energyConvert*2.0*M_PI; |
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> |
const RealType pressureConvert = 1.63882576e8; // converts amu*fs^-2*Ang^-1 -> atm |
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> |
const RealType surfaceTensorConvert = 1.43936; // convert N/m to kcal/mol*Ang^-2 |
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> |
|
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> |
/* |
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> |
* viscoConvert |
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> |
* used for products of: |
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> |
* viscosity (Poise) * distance (Angstroms) * velocity (Angstrom / fs) |
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* returns values of: |
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* force in (kcal mol^-1 Angstrom^-1) |
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*/ |
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> |
const RealType viscoConvert = 1.439326479e4; |
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} |
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} |
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#endif |
