ccsb-scripps / AutoDock-GPU

AutoDock for GPUs and other accelerators
https://ccsb.scripps.edu/autodock
GNU General Public License v2.0
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Adding new atom type to parameter file #204

Open denisepoire opened 2 years ago

denisepoire commented 2 years ago

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?

diogomart commented 1 year ago

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