1 |
< |
/* |
1 |
> |
/* |
2 |
|
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
3 |
|
* |
4 |
|
* The University of Notre Dame grants you ("Licensee") a |
44 |
|
|
45 |
|
namespace oopse { |
46 |
|
|
47 |
< |
namespace OOPSEConstant { |
48 |
< |
const double kb = 1.9872156E-3; // boltzman's constant in kcal/(mol K) |
49 |
< |
const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K |
50 |
< |
const double energyConvert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2 |
51 |
< |
const double pressureConvert = 1.63882576e8; // //converts amu*fs^-2*Ang^-1 -> atm |
52 |
< |
} |
47 |
> |
namespace OOPSEConstant { |
48 |
> |
const RealType kb = 1.9872156E-3; // boltzman's constant in kcal/(mol K) |
49 |
> |
const RealType kB = 8.31451e-7; // boltzmann constant amu*Ang^2*fs^-2/K |
50 |
> |
const RealType energyConvert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2 |
51 |
> |
const RealType rotationalEnergyConvert = energyConvert*2.0*M_PI; |
52 |
> |
|
53 |
> |
const RealType pressureConvert = 1.63882576e8; // converts amu*fs^-2*Ang^-1 -> atm |
54 |
> |
|
55 |
> |
/* |
56 |
> |
* surfaceTensionConvert |
57 |
> |
* multiplies standard input file units of |
58 |
> |
* surfaceTension (Newton / meter) |
59 |
> |
* returns values of |
60 |
> |
* kcal mol^-1 Angstrom^-2 |
61 |
> |
*/ |
62 |
> |
const RealType surfaceTensionConvert = 1.439326479; // convert N/m to kcal/mol*Ang^-2 |
63 |
> |
|
64 |
> |
/* |
65 |
> |
* viscoConvert |
66 |
> |
* used for products of: |
67 |
> |
* viscosity (Poise) * distance (Angstroms) * velocity (Angstrom / fs) |
68 |
> |
* returns values of: |
69 |
> |
* force in (kcal mol^-1 Angstrom^-1) |
70 |
> |
*/ |
71 |
> |
const RealType viscoConvert = 1.439326479e4; |
72 |
> |
|
73 |
> |
/* |
74 |
> |
* thermalConductivityConvert |
75 |
> |
* multiplies standard input file units of |
76 |
> |
* themalConductivity (watts meter^-1 Kelvin^-1) |
77 |
> |
* returns values of: |
78 |
> |
* kcal mol^-1 Angstrom^-1 fs^-1 Kelvin^-1 |
79 |
> |
*/ |
80 |
> |
const RealType thermalConductivityConvert = 1.439326479e-5; |
81 |
> |
} |
82 |
|
} |
83 |
|
#endif |