Comments (1)
mattwthompson
commented on August 25, 2024
Right now, ForceField.create_openff_system(topology) will return a System object with box vectors matching the topology argument - box vectors if it has them, None if not. The object, however, can have its vectors set later if needed. Because of this, ForceField.create_openff_system does not have a box_vectors argument at the moment.
Box vectors are fundamental
I've changed my mind on this somewhat, since there are niche use cases that involve tracking state when some pieces of information are missing. In other words, it's fine to have a state that cannot completely specify an MM energy calculation - leave those checks to the export layer.
from openff-interchange.
Related Issues (20)
- Expose ``SMIRNOFFXXX`` classes through public API HOT 2
- Virtual Site Parameters Don't Store Type HOT 4
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- `scale_12` attr missing from non-bonded handlers HOT 3
- Example view selection water HOT 3
- Hard-coded Ewald tolerance HOT 2
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from openff-interchange.