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 |
< |
const RealType surfaceTensorConvert = 1.43936; // convert N/m to kcal/mol*Ang^-2 |
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 |
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 |