Comments (4)
Not great
In [1]: from openforcefield.typing.engines.smirnoff.forcefield import ForceField
In [2]: parsley = ForceField('openff-1.2.0.offxml')
In [3]: from system.typing.smirnoff import build_smirnoff_collection
In [4]: %timeit -n 10 -r 10 _ = build_smirnoff_collection(parsley)
42.9 s ± 2.1 s per loop (mean ± std. dev. of 10 runs, 10 loops each)
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Another option would be generate the SMIRKS map before converting the force field and only convert the parameters that are going to exist in the resulting system. This is probably pretty dangerous, though, as it would significantly limit modification later on.
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The above is implemented in 1196a74 and works ok, but is only a temporary solution.
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Resolved #30
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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- to_openmm `combine_nonbonded_forces` docstring default out-of-date HOT 1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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