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martimunicoy / peleffy

The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

Home Page:https://martimunicoy.github.io/peleffy

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Wrong output name for the solvent parameter file

martimunicoy opened this issue · comments

commented

handle_output_paths() function in main.py assigns an invalid output name to the solvent parameter file. PELE looks for a ligandParams.txt file, not a LIG_solv.json.