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  *[[qmmm_introductionIntroduction]]
 +  #REDIRECT [[Release66:QMMM]] 
  *[[QMMM_Restart_and_Topology_FilesTopology and Restart Files]]
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  **[[QMMM_Preparation_PrerequisitesPrerequisites]]
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  **[[Qmmm_preparation_basicQM region definition]]
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  **[[Qmmm_preparation_solvationSolvation]]
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  **[[Qmmm_preparation_constraintsPermanent Constraints]]
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  *[[QMMM_Input_FileInput File]]
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  **[[QM_ParametersQM Parameters]]
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  **[[MM_ParametersMM Parameters]]
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  **[[QMMM_ParametersQM/MM Parameters]]
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  *[[#QM/MM Single Point CalculationsSingle Point Calculations]]
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  **[[qmmm_sp_energyGround State Energy and Gradient]]
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  **[[QMMM_Excited_StatesExcited State Energy]]
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  **[[qmmm_sp_propertyProperties]]
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  **[[QMMM_ESPESP Charge Analysis]]
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  *[[#Potential Energy Surface AnalysisPotential Energy Surface Analysis]]
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  **[[qmmm_optimizationOptimization]]
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  **[[QMMM_Transition_States Transition States]]
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  **[[qmmm_freqHessians and Frequency]]
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  **[[qmmm_NEB_CalculationsReaction Pathway Calculations with NEB]]
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  *[[QMMM_DynamicsDynamics]]
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  *[[QMMM_Free_EnergyFree Energy Calculations]]
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  *[[QMMM AppendixAppendix]]
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  **[[QMMM AppendixConversion from AMBER program parameter files to NWChem]]
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Latest revision as of 15:57, 20 October 2015
 REDIRECT Release66:QMMM