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]
Workflow
Conformational Search and QM Refinement
Used extensions & nodes
Created with KNIME Analytics Platform version 4.1.0
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KNIME AG, Zurich, Switzerland
Version 4.1.0
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KNIME AG, Zurich, Switzerland
Version 4.1.0
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Schrödinger
Versions 20.1.11, 20.1.9
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