| 36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
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* [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 |
|
#ifndef UTILS_MOLOCATOR_HPP |
| 52 |
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#include "primitives/Molecule.hpp" |
| 53 |
|
#include "math/SquareMatrix3.hpp" |
| 54 |
|
#include "math/Vector3.hpp" |
| 55 |
< |
#include "UseTheForce/ForceField.hpp" |
| 55 |
> |
#include "brains/ForceField.hpp" |
| 56 |
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namespace OpenMD { |
| 57 |
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//convert lattice vector to rotation matrix |
| 58 |
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RealType getAtomMass(const std::string& at, ForceField* myFF); |
