Icon

Binding pose QM strain energy - QM several confo

DisabledCorporate ID and new LiveReport column(s):- Global minimum conformationaligned on the initial one- Local-global minimum conformation energy difference'1 column input'generic procotolLiveDesign%file%Specified column pse columnhandling Local minimum (optional)Within 0-10 kcal/molwith >0.5 Ang difference to previously selectedCalculation host:<CPU>%input%set on the Admin page-host localhost:2(optional)Activate andDFT method Test locally theLiveDesign KNIME model Column Filter Upload asLiveDesign Model CredentialsConfiguration CSV Reader(deprecated) Ligand moleculereader ChemistryExternal Tool Alignment MacroModelMinimization QM optimization MacroModelConformational Search StringConfiguration QM optimization QM optimization Energy difference DisabledCorporate ID and new LiveReport column(s):- Global minimum conformationaligned on the initial one- Local-global minimum conformation energy difference'1 column input'generic procotolLiveDesign%file%Specified column pse columnhandling Local minimum (optional)Within 0-10 kcal/molwith >0.5 Ang difference to previously selectedCalculation host:<CPU>%input%set on the Admin page-host localhost:2(optional)Activate andDFT method Test locally theLiveDesign KNIME model Column Filter Upload asLiveDesign Model CredentialsConfiguration CSV Reader(deprecated) Ligand moleculereader ChemistryExternal Tool Alignment MacroModelMinimization QM optimization MacroModelConformational Search StringConfiguration QM optimization QM optimization Energy difference

Nodes

Extensions

Links

Download

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

Download Workflow
Created by: jcmozzic
Created at: 2020-01-31
On NodePit since: 2021-09-28
Last update: 2024-12-26
Created with KNIME version: v4.5.1

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!