| 35 |
|
* |
| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 143 |
|
|
| 144 |
|
rotAlgo_ = new DLM(); |
| 145 |
|
rattle_ = new Rattle(info); |
| 146 |
< |
flucQ_ = new FluctuatingChargeLangevin(info); |
| 146 |
> |
if (simParams->getFluctuatingChargeParameters()->havePropagator()) { |
| 147 |
> |
std::string prop = toUpperCopy(simParams->getFluctuatingChargeParameters()->getPropagator()); |
| 148 |
> |
if (prop.compare("NVT")==0){ |
| 149 |
> |
flucQ_ = new FluctuatingChargeNVT(info); |
| 150 |
> |
} else if (prop.compare("LANGEVIN")==0) { |
| 151 |
> |
flucQ_ = new FluctuatingChargeLangevin(info); |
| 152 |
> |
} else { |
| 153 |
> |
sprintf(painCave.errMsg, |
| 154 |
> |
"Integrator Error: Unknown Fluctuating Charge propagator (%s) requested\n", |
| 155 |
> |
simParams->getFluctuatingChargeParameters()->getPropagator().c_str()); |
| 156 |
> |
painCave.isFatal = 1; |
| 157 |
> |
} |
| 158 |
> |
} |
| 159 |
|
flucQ_->setForceManager(forceMan_); |
| 160 |
|
} |
| 161 |
|
|
