| 215 |
|
Ddrr = Dorr; |
| 216 |
|
Ddtr = Dotr + Dorr * Uod; |
| 217 |
|
|
| 218 |
– |
props_.diffCenter = rod; |
| 219 |
– |
props_.Ddtt = Ddtt; |
| 220 |
– |
props_.Ddtr = Ddtr; |
| 221 |
– |
props_.Ddrr = Ddrr; |
| 222 |
– |
|
| 218 |
|
SquareMatrix<double, 6> Dd; |
| 219 |
|
Dd.setSubMatrix(0, 0, Ddtt); |
| 220 |
|
Dd.setSubMatrix(0, 3, Ddtr.transpose()); |
| 221 |
|
Dd.setSubMatrix(3, 0, Ddtr); |
| 222 |
|
Dd.setSubMatrix(3, 3, Ddrr); |
| 223 |
|
SquareMatrix<double, 6> Xid; |
| 229 |
– |
invertMatrix(Dd, Xid); |
| 230 |
– |
|
| 224 |
|
Ddtt *= kt; |
| 225 |
|
Ddtr *=kt; |
| 226 |
|
Ddrr *= kt; |
| 227 |
+ |
invertMatrix(Dd, Xid); |
| 228 |
+ |
|
| 229 |
+ |
|
| 230 |
|
|
| 231 |
|
//Xidtt in units of kcal*fs*mol^-1*Ang^-2 |
| 232 |
< |
Xid *= OOPSEConstant::kb*temperature_/kt; |
| 233 |
< |
|
| 232 |
> |
//Xid /= OOPSEConstant::energyConvert; |
| 233 |
> |
Xid *= OOPSEConstant::kb * temperature_; |
| 234 |
> |
props_.diffCenter = rod; |
| 235 |
> |
props_.Ddtt = Ddtt; |
| 236 |
> |
props_.Ddtr = Ddtr; |
| 237 |
> |
props_.Ddrr = Ddrr; |
| 238 |
|
Xid.getSubMatrix(0, 0, props_.Xidtt); |
| 239 |
|
Xid.getSubMatrix(0, 3, props_.Xidrt); |
| 240 |
|
Xid.getSubMatrix(3, 0, props_.Xidtr); |
