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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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Proper dihedrals with idivf different from 1

martimunicoy opened this issue · comments

commented

Description

We were expecting that all OpenFF's proper dihedrals had idivf term equal to 1.0. However, some proper dihedrals like t84 and t86 are not satisfying this condition.

Solution

The condition to force idivf term in offpele to equal 1 will be removed.

commented

We also need to accept dihedral frequencies equal to 5 (now PELE supports it).