openff-interchange
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openforcefield
A project (and object) for storing, manipulating, and converting molecular mechanics data.
See https://github.com/openforcefield/openff-system/pull/208#pullrequestreview-675512150
When working on #180 I found strange behavior with a couple around impropers that I had a hard time reproducing. I think something is wrong with how impropers are stored...
## Description The `idiv` of SMIRNOFF impropers is currently hard coded and will likely quietly break down the road. This should be fixed in coordination with https://github.com/openforcefield/openff-toolkit/issues/933
## Description If a SMIRNOFF force field has a `ToolkitAM1BCC` but not a `Electrostatics` handler then no `ElectrostaticsMetaHandler` will be added to the OpenFF system return by `create_openff_system`
In particular, we should split off the non-bonded section into electrostatics and vdW - merging these two together is a pattern inherited from how OpenMM processes these forces. This makes...
Some quantities relevant to force field parametrization (partial charges, partial bond orders, aromaticity, etc.) can be calculated on the fly with fully-defined `openff.toolkit.topology.molecule.Molecule` objects. Some/all of these can also be...
It is not currently clear to me what should be used as a reference state for testing interoperability. There is currently no reliable way to get system energies in an...
Two critical use cases: 1. Map a `TopologyKey` to a combination of potentials. This could involve a similarly-structured class that itself maps to individual keys with weighting coefficients, i.e. two...
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A project (and object) for storing, manipulating, and converting molecular mechanics data.