modified on 20 October 2015 at 15:57 ••• 115,870 views

QMMM

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*[[qmmm_introduction|Introduction]]
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#REDIRECT [[Release66:QMMM]]
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*[[QMMM_Restart_and_Topology_Files|Topology and Restart Files]]
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**[[QMMM_Preparation_Prerequisites|Prerequisites]]
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**[[Qmmm_preparation_basic|QM region definition]]
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**[[Qmmm_preparation_solvation|Solvation]]
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**[[Qmmm_preparation_constraints|Permanent Constraints]]
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*[[QMMM_Input_File|Input File]]   
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**[[QM_Parameters|QM Parameters]]
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**[[MM_Parameters|MM Parameters]]
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**[[QMMM_Parameters|QM/MM Parameters]]
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*[[#QM/MM Single Point Calculations|Single Point Calculations]]
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**[[qmmm_sp_energy|Ground State Energy and Gradient]]
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**[[QMMM_Excited_States|Excited State Energy]]
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**[[qmmm_sp_property|Properties]]
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**[[QMMM_ESP|ESP Charge Analysis]]
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*[[#Potential Energy Surface Analysis|Potential Energy Surface Analysis]]
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**[[qmmm_optimization|Optimization]]
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**[[QMMM_Transition_States| Transition States]]
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**[[qmmm_freq|Hessians and Frequency]]
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**[[qmmm_NEB_Calculations|Reaction Pathway Calculations with NEB]]
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*[[QMMM_Dynamics|Dynamics]]
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*[[QMMM_Free_Energy|Free Energy Calculations]]
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*[[QMMM Appendix|Appendix]]
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**[[QMMM Appendix|Conversion from AMBER program parameter files to NWChem]]
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Latest revision as of 15:57, 20 October 2015

  1. REDIRECT Release66:QMMM