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What features are we lacking currently that OFF supports? #4

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justinGilmer opened this issue Sep 29, 2020 · 1 comment

Collaborator

justinGilmer commented Sep 29, 2020

Where are we in terms of feature parity, or at least similar enough features?

Member

uppittu11 commented Sep 29, 2020 •

edited

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Missing features (https://open-forcefield-toolkit.readthedocs.io/en/latest/smirnoff.html):

Molecule Class
Library charges
charge increment model
XML tag to calculate charges from QM
Mixing rules and 1-2, 1-3, 1-4, 1-5 scaling factors, charge method, cutoffs are stored as xml tags in VdW and Charges
Fractional bond orders
Constraints
Virtual Sites
Trefoil impropers
SMIRKS
Aromaticity model

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