Merge pull request #1273 from peastman/shake

Increased SHAKE iterations when positioning extra particles

Merge pull request #1273 from peastman/shake
Increased SHAKE iterations when positioning extra particles
d92e0937 · peastman · 40dfdeea · 6bb532ac · d92e0937
Commit d92e0937 authored Nov 20, 2015 by peastman
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wrappers/python/simtk/openmm/app/modeller.py wrappers/python/simtk/openmm/app/modeller.py +1 -1

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--- a/wrappers/python/simtk/openmm/app/modeller.py
+++ b/wrappers/python/simtk/openmm/app/modeller.py
@@ -1109,7 +1109,7 @@ class Modeller(object):

            # 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:
                    if atom1 in missingPositions:
                        if atom2 in missingPositions: