Commit b0f8f744 by peastman

Do another energy minimization after annealing

parent feff9522
......@@ -710,6 +710,8 @@ class PDBFixer(object):
if nearest >= 0.13:
break
context.setState(state)
context.setParameter('C', 1.0)
mm.LocalEnergyMinimizer.minimize(context)
state = context.getState(getPositions=True)
# Now create a new Topology, including all atoms from the original one and adding the missing atoms.
......
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