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Commit 5bfd7337 authored by peastman's avatar peastman
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Merge pull request #734 from swails/fixep 

Fixep
parents a0cdc1f7 b3eaa5ef
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wrappers/python/simtk/openmm/app/internal/amber_file_parser.py
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...@@ -720,7 +720,7 @@ def readAmberSystem(prmtop_filename=None, prmtop_loader=None, shake=None, gbmode ...@@ -720,7 +720,7 @@ def readAmberSystem(prmtop_filename=None, prmtop_loader=None, shake=None, gbmode
system.addParticle(mass) system.addParticle(mass)
# Add constraints. # Add constraints.
isWater = [prmtop.getResidueLabel(i) == 'WAT' for i in range(prmtop.getNumAtoms())] isWater = [prmtop.getResidueLabel(i) in ('WAT', 'TP4', 'TP5', 'T4E') for i in range(prmtop.getNumAtoms())]
if shake in ('h-bonds', 'all-bonds', 'h-angles'): if shake in ('h-bonds', 'all-bonds', 'h-angles'):
for (iAtom, jAtom, k, rMin) in prmtop.getBondsWithH(): for (iAtom, jAtom, k, rMin) in prmtop.getBondsWithH():
system.addConstraint(iAtom, jAtom, rMin) system.addConstraint(iAtom, jAtom, rMin)
......
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