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Check compatibility between 1-4 scaling factors between OpenFF and PELE #24

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martimunicoy opened this issue Aug 6, 2020 · 0 comments
Open

Check compatibility between 1-4 scaling factors between OpenFF and PELE #24

martimunicoy opened this issue Aug 6, 2020 · 0 comments
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@martimunicoy
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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]
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