The values mentioned here are all adjustable and should be thought about by the user before executing an optimization. In order to encourage this behavior, I think that we should create a JSON input file for Q2MM.
It would be nice to be able to specify QM vs MM data here as well.
Key features to add below.
A means to provide a JSON input file to start an optimization procedure.
Reads JSON.
Validates JSON.
Examples of various JSON inputs and an associated README.md.
I think it would really be nice if we restructured our base README.md to read more like a book.
Many parameters i.e. input settings are hard coded in
constants.py.The values mentioned here are all adjustable and should be thought about by the user before executing an optimization. In order to encourage this behavior, I think that we should create a JSON input file for Q2MM.
It would be nice to be able to specify QM vs MM data here as well.
Key features to add below.