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MatthijsHak / MetalDock

Dock organometallic compounds to proteins/DNA/biomolecules
MIT License
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Monte Carlo Running Issue #9

Closed Johnson7L closed 1 year ago

Johnson7L commented 1 year ago

Dear Matthijs,

I would like to run Monte Carlo on metaldock. However, I am not sure which input files should I create. Could you give me an example?

Regards, Z.LIN.

MatthijsHak commented 1 year ago

Dear Z.Lin,

I have added an example directory to this post. Be sure that in the data_set directory every subdirectory is named protein_x where x is a number. Also run each subdirectory before starting the Monte Carlo run, such that all necessary files are generated.

example_MC.zip

Regards,

Matthijs