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Use untyped system to remove H
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- foyer.Forcefield.apply does not carry over the set atomic_number info
from the pmd_structure. mosdef-hub/foyer/issues/466 This workaround will
fix it.
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jennyfothergill committed Sep 28, 2021
1 parent 4afda4c commit 282b8d1
Showing 1 changed file with 1 addition and 3 deletions.
4 changes: 1 addition & 3 deletions planckton/init.py
Original file line number Diff line number Diff line change
Expand Up @@ -181,9 +181,7 @@ def pack(self, box_expand_factor=5):
pmd_system = system.to_parmed(residues=[self.residues])
typed_system = self.ff.apply(pmd_system, **self.foyer_kwargs)
if self.remove_hydrogen_atoms:
typed_system.strip(
[a.atomic_number == 1 for a in typed_system.atoms]
)
typed_system.strip([a.atomic_number == 1 for a in pmd_system.atoms])
return typed_system

def _calculate_L(self):
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