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Adding new atom type to parameter file

Open denisepoire opened this issue 2 years ago • 1 comments

I would like to add a new atom type for using a bias docking. This atom type is not similar to any other atom in the original parameter file because it's a dummy atom with no radius or charge. Currently, I can only derive new atom types from other atom already parametrized. Another thing I tried is importing dpf file that points to a modified parameter_file but it doesn't recognize the new atom type (this option doesn't seem to be implemented). Is there a way to create a new atom type with others parameters? Or is there a way to modify the reference parameter file that autodock-gpu uses?

denisepoire avatar Aug 23 '22 17:08 denisepoire

There's no way to define new types or read in a parameter file. There's only the --derivtype option that you described. However, this may help: https://github.com/ccsb-scripps/AutoDock-GPU/wiki/Anchored-docking

diogomart avatar Oct 27 '22 00:10 diogomart