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); |