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
Note: Not all extensions may be displayed.
- Go to item
KNIME AG, Zurich, Switzerland
Version 4.1.0
- Go to item
KNIME AG, Zurich, Switzerland
Version 4.1.0
- Go to item
Schrödinger
Versions 20.1.11, 20.1.9
Loading deployments
Loading ad hoc executions
Legal
By using or downloading the workflow, you agree to our terms and conditions.