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Commit 66bcd1e0 authored by Jason Swails's avatar Jason Swails
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Fix the mbondi radii specification (for the HCT GB model in CHARMM files).

parent 8dfd8921
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wrappers/python/simtk/openmm/app/charmmpsffile.py
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...@@ -1596,7 +1596,7 @@ def _mbondi_radii(atom_list): ...@@ -1596,7 +1596,7 @@ def _mbondi_radii(atom_list):
else: else:
radii[i] = 1.2 radii[i] = 1.2
# Radius of C atom depends on what type it is # Radius of C atom depends on what type it is
elif atom.atomic_number == 6: elif atom.type.atomic_number == 6:
radii[i] = 1.7 radii[i] = 1.7
# All other elements have fixed radii for all types/partners # All other elements have fixed radii for all types/partners
elif atom.type.atomic_number == 7: elif atom.type.atomic_number == 7:
......
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