How can I automate Schrodinger Desmond MD for multiple structures without having to manually set-up for each structure?

24 February 2023 1 6K Report

I have many ligands I want to perform short MDS on. It is time consuming to perform system build up and MD run for each structure manually. Please, is there a script that can automate this process, iterating through each structure to execute system build up and MD run?

Mohamed-Mourad Lafifi

Hi,

I suggest you see the links on the topic.

https://github.com/schrodinger/maeparser

https://github.com/schrodinger

https://github.com/schrodinger/maeparser/issues/24

https://archlinux.org/packages/extra/x86_64/maeparser/

Best regards

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Science method

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