Commit e2c80f2e authored by Jason Swails's avatar Jason Swails
Browse files

Reduce the water labels down to just the EP models, since that's where it is

most important and we don't want false positives.
parent f16e7e3c
...@@ -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', 'TP4', 'TP5', 'SPF', 'SPG') for i in range(prmtop.getNumAtoms())] isWater = [prmtop.getResidueLabel(i) == ('WAT', 'TP4', 'TP5') 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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