OPC3, TIP4P-FB, and ions for TIP3P-FB

openforcefield / openff-forcefields

Force fields produced by the Open Force Field Initiative

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Closed chapincavender closed 1 year ago

chapincavender commented 1 year ago

This PR adds support for additional water models and ion parameters.

Changes:

Port of OPC3 and TIP4P-FB water models.
Nonbonded parameters for ions for OPC3, TIP3P-FB, and TIP4P-FB models.
Fixed unit error in TIP3P-FB angle constraint (angstrom -> nanometer).
Bumped version of TIP3P-FB release to 1.1.0
Changed unit for OPC virtual site epsilon from kilocalories_per_mole to kilocalorie_per_mole for consistency.

codecov-commenter commented 1 year ago

Merging #69 (377a2ba) into main (0f58a08) will not change coverage. The diff coverage is n/a.

Additional details and impacted files