Comments (1)
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
- OpenMM v-site ordering does not match ``virtual_site_key_topology_index_map`` HOT 5
- `scale_12` attr missing from non-bonded handlers HOT 3
- Example view selection water HOT 3
- Hard-coded Ewald tolerance HOT 2
- Incorrect v-site positions HOT 7
- to_openmm `combine_nonbonded_forces` docstring default out-of-date HOT 1
- Charge caching doesn't check atom ordering HOT 13
- Bond information missing from water forcefields HOT 13
- Poor error handling in `Interchange.minimize` when positions are missing
- `Interchange.minimize` adds virtual sites to `Interchange.positions
- Support LJPME in OpenMM export HOT 1
- Support LJPME in GROMACS export
- Support LJPME in LAMMPS export
- Time value in inpcrd is messing up VMD visualization HOT 3
- from_openmm GAFF molecule cannt write to AMBER HOT 2
- `Interchange.to_pdb` does not work with `_SimpleAtom`s HOT 1
- Change installation instructions to recommend `mamba create` instead of `conda install`
- Allow electrostatics in single force + plugins HOT 4
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from openff-interchange.