| 153 |
|
// add the volume correction |
| 154 |
|
Xiorr += (6.0 * viscosity * volume) * I; |
| 155 |
|
|
| 156 |
< |
const RealType convertConstant = 1.439326479e4; //converts Poise angstroms |
| 157 |
< |
// to kcal fs mol^-1 Angstrom^-1 |
| 158 |
< |
|
| 159 |
< |
Xiott *= convertConstant; |
| 160 |
< |
Xiotr *= convertConstant; |
| 161 |
< |
Xiorr *= convertConstant; |
| 156 |
> |
Xiott *= OOPSEConstant::viscoConvert; |
| 157 |
> |
Xiotr *= OOPSEConstant::viscoConvert; |
| 158 |
> |
Xiorr *= OOPSEConstant::viscoConvert; |
| 159 |
|
|
| 160 |
|
Mat3x3d tmp; |
| 161 |
|
Mat3x3d tmpInv; |
| 325 |
|
// add the volume correction here: |
| 326 |
|
Xirr += (6.0 * viscosity * volume) * I; |
| 327 |
|
|
| 328 |
< |
const RealType convertConstant = 1.439326479e4; //converts Poise angstroms |
| 329 |
< |
// to kcal fs mol^-1 Angstrom^-1 |
| 330 |
< |
Xitt *= convertConstant; |
| 334 |
< |
Xitr *= convertConstant; |
| 335 |
< |
Xirr *= convertConstant; |
| 328 |
> |
Xitt *= OOPSEConstant::viscoConvert; |
| 329 |
> |
Xitr *= OOPSEConstant::viscoConvert; |
| 330 |
> |
Xirr *= OOPSEConstant::viscoConvert; |
| 331 |
|
|
| 332 |
|
RealType kt = OOPSEConstant::kb * temperature; // in kcal mol^-1 |
| 333 |
|
|
