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"platforms/vscode:/vscode.git/clone" did not exist on "62c4fd533a119565bc290acd4ae7c2d9e57a2b2a"
Commit d92e0937 authored by peastman's avatar peastman
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Merge pull request #1273 from peastman/shake 

Increased SHAKE iterations when positioning extra particles
parents 40dfdeea 6bb532ac
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wrappers/python/simtk/openmm/app/modeller.py
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...@@ -1109,7 +1109,7 @@ class Modeller(object): ...@@ -1109,7 +1109,7 @@ class Modeller(object):
# Now run a few iterations of SHAKE to try to select reasonable positions. # Now run a few iterations of SHAKE to try to select reasonable positions.
for iteration in range(10): for iteration in range(15):
for atom1, atom2, distance in bonds: for atom1, atom2, distance in bonds:
if atom1 in missingPositions: if atom1 in missingPositions:
if atom2 in missingPositions: if atom2 in missingPositions:
......
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