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namespace OOPSEConstant { |
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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 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 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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> |
const RealType rotationalEnergyConvert = energyConvert*2.0*M_PI; |
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> |
|
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> |
const RealType pressureConvert = 1.63882576e8; // converts amu*fs^-2*Ang^-1 -> atm |
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> |
|
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> |
/* |
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> |
* surfaceTensionConvert |
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* multiplies standard input file units of |
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* surfaceTension (Newton / meter) |
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* returns values of |
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* kcal mol^-1 Angstrom^-2 |
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*/ |
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> |
const RealType surfaceTensionConvert = 1.439326479; // 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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> |
* thermalConductivityConvert |
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* multiplies standard input file units of |
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* themalConductivity (watts meter^-1 Kelvin^-1) |
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* returns values of: |
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* kcal mol^-1 Angstrom^-1 fs^-1 Kelvin^-1 |
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*/ |
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const RealType thermalConductivityConvert = 1.439326479e-5; |
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} |
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} |
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#endif |
