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ParmEd
Commit 0d402180 authored by Bertrand Caron's avatar Bertrand Caron
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Try dealing with NUMEXTRA issues

parent 3e847f30
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parmed/amber/_chamberparm.py
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...@@ -182,7 +182,8 @@ class ChamberParm(AmberParm): ...@@ -182,7 +182,8 @@ class ChamberParm(AmberParm):
nbfixes = inst.atoms.assign_nbidx_from_types() nbfixes = inst.atoms.assign_nbidx_from_types()
# Give virtual sites a name that Amber understands # Give virtual sites a name that Amber understands
for atom in inst.atoms: for atom in inst.atoms:
if isinstance(atom, ExtraPoint): atom.type = 'EP' pass
#if isinstance(atom, ExtraPoint): atom.type = 'EP'
# Fill the Lennard-Jones arrays/dicts # Fill the Lennard-Jones arrays/dicts
ntyp = 0 ntyp = 0
for atom in inst.atoms: for atom in inst.atoms:
......
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