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QM Conformational search 1-3

Conformational Search and QM 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 QM 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]6-31G** waterCC-PVTZ(-F)MoleculeAligned conformations, atom labeledRenderingPopulationsReporting preparationIsomenthoneLowest energiesBoltzmann populationsPopulationsRenderingBest conformer and Boltzmann populationBest conformer and Boltzmann populationDihedral anglereprensentative of the conformerseg atoms 2,3,4,5Aligned conformationsMacroModelConformational Search Jaguar Minimization Jaguar SinglePoint Energy Ungroup MAE Data to Report MAE-to-Smiles Run Maestro Run Maestro Command Data to Report Molecule Reader(to MAE) Concatenate Table Viewer Column Filter Run Maestro Command KNIME-MaestroConnector Joiner Run Maestro Conformational Search and QM 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]6-31G** waterCC-PVTZ(-F)MoleculeAligned conformations, atom labeledRenderingPopulationsReporting preparationIsomenthoneLowest energiesBoltzmann populationsPopulationsRenderingBest conformer and Boltzmann populationBest conformer and Boltzmann populationDihedral anglereprensentative of the conformerseg atoms 2,3,4,5Aligned conformationsMacroModelConformational Search Jaguar Minimization Jaguar SinglePoint Energy Ungroup MAE Data to Report MAE-to-Smiles Run Maestro Run Maestro Command Data to Report Molecule Reader(to MAE) Concatenate Table Viewer Column Filter Run Maestro Command KNIME-MaestroConnector Joiner Run Maestro

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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: 2024-12-21
Created with KNIME version: v4.1.0
Tags: Quantum MechanicsMacroModelJaguar

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