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Unverified Commit a76c2de1 authored by Joe Greener's avatar Joe Greener Committed by GitHub
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Fix carboxylate atom radii in GB-Neck2 implicit solvent (#3505) 

* Access atom element field

* Update GB-Neck2 force regression test
parent 434d7afb
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Showing with 34 additions and 34 deletions
wrappers/python/openmm/app/internal/customgbforces.py
View file @ a76c2de1
......@@ -218,7 +218,7 @@ def _get_bonded_atom_list(topology):
def _is_carboxylateO(atom, all_bonds):
if atom is not E.oxygen: return False
if atom.element is not E.oxygen: return False
bondeds = all_bonds[atom]
if len(bondeds) != 1:
return False
......
wrappers/python/tests/systems/ala-ala-ala-implicit-forces/GBn2_NoCutoff.xml
View file @ a76c2de1
......@@ -6,38 +6,38 @@
<C x="0" y="0" z="2"/>
</PeriodicBoxVectors>
<Forces>
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</Forces>
</State>
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