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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). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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#ifndef CONSTRAINTS_ZCONSTRAINTFORCEMANAGER_HPP |
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ZconstraintForceManager(SimInfo* info); |
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~ZconstraintForceManager(); |
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virtual void calcForces(bool needPotential, bool needStress); |
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virtual void calcForces(); |
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RealType getZConsTime() { return zconsTime_; } |
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std::string getZConsOutput() { return zconsOutput_; } |