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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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Missing dummy propers in OPLS

martimunicoy opened this issue · comments

commented

Description

The OPLS implementation skips any proper that has a null force constant. However, we discovered that PELE still needs the definitions of these propers (dummy propers because they have this null force constant) for the consider them in the 1-4 list.

Solution

Prevent offpele to skipping these dummy propers, despite having no effect in the proper energetic term.