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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
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*/ |
42 |
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43 |
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/** |
87 |
|
virtual Inversion* createInversion(ForceField* ff, Molecule* mol, |
88 |
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InversionStamp* stamp); |
89 |
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virtual CutoffGroup* createCutoffGroup(Molecule* mol, |
90 |
< |
CutoffGroupStamp* stamp); |
91 |
< |
virtual CutoffGroup* createCutoffGroup(Molecule * mol, Atom* atom); |
90 |
> |
CutoffGroupStamp* stamp, |
91 |
> |
LocalIndexManager* localIndexMan); |
92 |
> |
virtual CutoffGroup* createCutoffGroup(Molecule * mol, Atom* atom, |
93 |
> |
LocalIndexManager* localIndexMan); |
94 |
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virtual void createConstraintPair(Molecule* mol); |
95 |
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virtual void createConstraintElem(Molecule* mol); |
96 |
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}; |