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Bond information is silently lost in openmm roundtrip for constrained systems #1005
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This reminds me of the classic error of the same sort we used to get in years past: openforcefield/openff-toolkit#603 (using different terms, so not easy to search for if not already in one's memory bank) +1 on documenting this quirk, but at times I've wondered if it should be an error instead of a warning. Sometimes those force constants aren't needed, sometimes they definitely are. Maybe there just needs to be a better way to pre-empt the exception in GROMACS, since we don't need to go all the way to writing bond parameters to know it's going to fail ... |
@mattwthompson - this is more of a user question: do you know if the openmm constrained water -> interchange -> gromacs has been thoroughly checked? (before I spend my own cycles on it). Our current approach is just to create an unconstrained system w/ |
My 2 cents - given it's an experimental feature: strong opinions (i.e. "this will be a problem in most cases so I error out") is perfectly ok. At least in all our use cases I'd prefer being limited in what I do than accidentally walk through a minefield 😅 |
Checked? Yeah Thoroughly? I wouldn't go that far. If there's a few use cases you're considering and can pass on to me, I'd happily have a look myself |
The use cases are all pretty much the same; protein + ligand in "a water" (I can send some input files if it's of help though!). Mostly just; do your standard waters, e.g. TIP3P, TIP4P-ew, TIP5P, SPC/E waters from OpenMM with and without rigidWater turned on convert to the things you'd expect in gromacs. |
Description
Understandably, for systems with h-constraints, doing a to_opemm/from_openmm roundtrip leads to a loss in bond information. This in turns can lead to cryptic
MissingBondError
errors when attempting to further export to to a format type that requires bond information, e.g. gromacs TOP.Reproduction
Output
This is mostly silent until you get a
MissingBondError: Failed to find parameters for bond with topology indices (0, 2)
Proposed solutions
The following would be great:
from_openmm
that there might be constrained bonds that aren't being recorded into the Interchange object.Software versions
conda list
? See JSON roundtrip doesn't work withfrom_openmm
generated system #1003The text was updated successfully, but these errors were encountered: