| 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). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#include "brains/Register.hpp" |
| 50 |
|
#include "integrators/NPTi.hpp" |
| 51 |
|
#include "integrators/NPTf.hpp" |
| 52 |
|
#include "integrators/NPTxyz.hpp" |
| 53 |
+ |
#include "integrators/NPTsz.hpp" |
| 54 |
|
#include "integrators/NPAT.hpp" |
| 55 |
|
#include "integrators/NPrT.hpp" |
| 56 |
|
#include "integrators/NgammaT.hpp" |
| 57 |
|
#include "integrators/LangevinDynamics.hpp" |
| 58 |
|
#if defined(HAVE_QHULL) |
| 59 |
< |
#include "integrators/SMIPDynamics.hpp" |
| 59 |
> |
#include "integrators/LangevinHullDynamics.hpp" |
| 60 |
|
#endif |
| 61 |
|
|
| 62 |
|
#include "minimizers/MinimizerFactory.hpp" |
| 65 |
|
#include "minimizers/SDMinimizer.hpp" |
| 66 |
|
#include "UseTheForce/DUFF.hpp" |
| 67 |
|
#include "UseTheForce/EAM_FF.hpp" |
| 68 |
+ |
#include "UseTheForce/EADM_FF.hpp" |
| 69 |
|
#include "UseTheForce/ForceFieldFactory.hpp" |
| 70 |
|
#include "UseTheForce/ForceFieldCreator.hpp" |
| 71 |
|
#include "UseTheForce/SHAPES_FF.hpp" |
| 88 |
|
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ")); |
| 89 |
|
//in theory, EAM can also be merged |
| 90 |
|
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM")); |
| 91 |
+ |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EADM_FF>("EADM")); |
| 92 |
|
//heck, that worked... let's try merging SHAPES |
| 93 |
|
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES")); |
| 94 |
|
//Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not). |
| 114 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS")); |
| 115 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD")); |
| 116 |
|
#if defined(HAVE_QHULL) |
| 117 |
< |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<SMIPDynamics>("SMIPD")); |
| 117 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("LHULL")); |
| 118 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("LANGEVINHULL")); |
| 119 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("SMIPD")); |
| 120 |
|
#endif |
| 121 |
|
} |
| 122 |
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|
