| 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 |
