protein

Validate Forcefield

Validate that a protein can be parameterized with the specified forcefields.

This endpoint checks if all residues in the protein are recognized by OpenMM and can be assigned forcefield parameters. Call this before running expensive MD calculations to catch preparation issues early.

Excluded residues are ones the caller parameterizes itself rather than from the protein force field, so validation would otherwise fail on them for having no template.

:param exclude_residues: posted as the request body; a residue name (case-insensitive) excludes every non-polymer record and polymer residue with that name, while a 0-based index into the sorted non-polymer records excludes that record without naming it :raises HTTPException: 400 if the protein cannot be parameterized

post/protein/{slug}/validate_forcefield

Path parameters

slugstring required

Query parameters

protein_ffstring
water_ffstring

Cookies

access_tokenstring nullable

Request body

Response

Successful Response

{"stackTrail":"paths:/protein/{slug}/validate_forcefield:post:responses:200:content:application/json:schema","oasType":"schema","type":"unknown"}

Changes

No recorded changes to this endpoint across all 1 revision of this API.