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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Check compatibility between 1-4 scaling factors between OpenFF and PELE

martimunicoy opened this issue · comments

PELE uses its built-in implementation of the exclusion lists and 1-4 scaling factors. Therefore, there is no need to previously exclude covalently linked atoms nor apply scaling factors on 1-4 interactions from OpenFF.

Regarding the implementation of scaling factors in OpenFF: [1] [2]