| 83 |
|
Xi(4, 4) = Xirr; |
| 84 |
|
Xi(5, 5) = Xirr; |
| 85 |
|
|
| 86 |
< |
const RealType convertConstant = 6.023; //convert poise.angstrom to amu/fs |
| 86 |
> |
const RealType convertConstant = 1.439326479e4; //converts Poise angstroms |
| 87 |
> |
// to kcal fs mol^-1 Angstrom^-1 |
| 88 |
|
Xi *= convertConstant; |
| 89 |
|
XiCopy = Xi; |
| 90 |
|
|
| 91 |
|
invertMatrix(XiCopy, D); |
| 92 |
< |
RealType kt = OOPSEConstant::kB * temperature; |
| 93 |
< |
D *= kt; |
| 93 |
< |
Xi *= OOPSEConstant::kb * temperature; |
| 92 |
> |
RealType kt = OOPSEConstant::kb * temperature; // in kcal mol^-1 |
| 93 |
> |
D *= kt; // now in angstroms^2 fs^-1 (at least for Trans-trans) |
| 94 |
|
|
| 95 |
|
HydroProp* hprop = new HydroProp(V3Zero, Xi, D); |
| 96 |
|
|
