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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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Different names for charge methods in forcefield selector and main for OPLS

cescgina opened this issue · comments

commented

When using OPLS charges, the name provided in the main (and in the input checking) is OPLS, but when parameterizing the selector uses OPLS2005, making it impossible to use the charges. The fix is very simple, either manually update or use the same list from the selector in the main.py. I am preparing a PR for this.