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Error fix: Specify "standard_names=False" when loading pdb into mdtraj #552

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Error fix: Specify "standard_names=False" when loading pdb into mdtraj #552

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7f6e654
Specify "standard_names=False" when loading pdb into mdtraj
jaketanderson Apr 10, 2024
343f3be
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Apr 10, 2024
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4 changes: 3 additions & 1 deletion openff/evaluator/protocols/paprika/coordinates.py
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Original file line number Diff line number Diff line change
Expand Up @@ -171,7 +171,9 @@ def _execute(self, directory, available_resources):
from openmm import app
from paprika.evaluator import Setup

mdtraj_trajectory = mdtraj.load_pdb(self.complex_file_path)
mdtraj_trajectory = mdtraj.load_pdb(
self.complex_file_path, standard_names=False
)

atom_indices_by_role = _atom_indices_by_role(
self.substance, self.complex_file_path
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