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Re-implement ChemFlow config file, start with ScoreFlow. #42

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diegoenry opened this issue Jul 12, 2018 · 0 comments

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diegoenry commented Jul 12, 2018

I suggest to start by AMBER parameters.

ChemFlow --write-config to write a configuration file.
Something like ChemFlow --config project_protocol_target_chemflow.config should be enough to run.
Include ALL mandatory parameters such as --recetor, --ligand. and short comments about their need.
After running a WorkFlow, make sure a new configuration file is written, with all used parameters, including defaults.

Make all combinations in the GUI are covered !

diegoenry added the improvement label

diegoenry assigned diegoenry and donadef

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