Molecular Dynamics Simulation Study.

I need to perform Molecular Dynamic Simulations Studies for Publication. I came across these KNIME workflows for it. Is there any tutorial or guide I can review to perhaps understand how to perform these studies using KNIME.

KNIME workflows
Molecular Dynamics Simulation Workflows

Thank you.

Do you have a license for Schroedinger? If not, these nodes are not going to work.

The best tutorials for MD simlulations in Schroedinger would be on the Schroedinger website. If you’re interested in their KNIME nodes, then opening the example workflows and going through them node by node is the best way to understand what’s going on.

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Hello,

The workflows you mentioned use Schrodinger nodes and they require you to have the Schrodinger suite installed as well as to have the required licenses to be able to run Molecular Dynamics calculations. If you have access to the Schrodinger suite we would be happy to help you further to test and run these calculations. Please feel free to email help@schrodinger.com directly and we would be happy to help you configure and run the calculations.
A quick overview of how to add the Schrodinger nodes to Knime can be found on https://www.schrodinger.com/kb/1085

You can find more details regarding the molecular dynamics from:

https://www.schrodinger.com/products/desmond

Hope this helps and please just let us know if there is anything we can do to help.

Many thanks,

Katalin

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