221 |
|
Dd.setSubMatrix(3, 0, Ddtr); |
222 |
|
Dd.setSubMatrix(3, 3, Ddrr); |
223 |
|
SquareMatrix<double, 6> Xid; |
224 |
– |
invertMatrix(Dd, Xid); |
225 |
– |
|
224 |
|
Ddtt *= kt; |
225 |
|
Ddtr *=kt; |
226 |
|
Ddrr *= kt; |
227 |
+ |
invertMatrix(Dd, Xid); |
228 |
|
|
230 |
– |
//Xidtt in units of kcal*fs*mol^-1*Ang^-2 |
231 |
– |
Xid *= OOPSEConstant::kb*temperature_/kt; |
229 |
|
|
230 |
+ |
|
231 |
+ |
//Xidtt in units of kcal*fs*mol^-1*Ang^-2 |
232 |
+ |
//Xid /= OOPSEConstant::energyConvert; |
233 |
+ |
Xid *= OOPSEConstant::kb * temperature_; |
234 |
|
props_.diffCenter = rod; |
235 |
|
props_.Ddtt = Ddtt; |
236 |
|
props_.Ddtr = Ddtr; |