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QM Conformational search 1

Conformational Search and Quantum Mechanics Refinement

Conformers generated with MacroModel are refined with Jaguar. They are then compared in terms of geometry and Boltzmann populations. A KNIME Report designer template is used to present the results.

[Requires: MacroModel, Jaguar]

Conformational Search and Quantum Mechanics Refinement: Conformers generated with MacroModel are refined with Jaguar. They are then compared in terms of geometry and Boltzmann populations. A KNIME Report designer template is used to present the results.[Requires: MacroModel, Jaguar]MMod energy index6-31G** waterCC-PVTZ(-F)Solution phase energyMMod energy indexQM energyAligned conformations, atom labeledIsomenthoneMacroModelConformational Search Table Viewer Set MAE Index Ungroup MAE Jaguar Minimization Jaguar SinglePoint Energy Extract Properties Column Rename Sorter Run Maestro Molecule Reader(to MAE) Conformational Search and Quantum Mechanics Refinement: Conformers generated with MacroModel are refined with Jaguar. They are then compared in terms of geometry and Boltzmann populations. A KNIME Report designer template is used to present the results.[Requires: MacroModel, Jaguar]MMod energy index6-31G** waterCC-PVTZ(-F)Solution phase energyMMod energy indexQM energyAligned conformations, atom labeledIsomenthoneMacroModelConformational Search Table Viewer Set MAE Index Ungroup MAE Jaguar Minimization Jaguar SinglePoint Energy Extract Properties Column Rename Sorter Run Maestro Molecule Reader(to MAE)

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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On NodePit since: 2020-08-12
Last update: 2024-11-21
Created with KNIME version: v4.1.0
Tags: Quantum MechanicsMacroModelJaguar

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