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MSuperimposition

MSuperimposition[ hexpr1 , hexpr2 ]
returns hexpr1 superimposed over hexpr2. The two expressions must have equal atoms sets.
MSuperimposition[ { hexpr1 , selectionpattern1 } , { hexpr2 , selectionpattern2 } ]
returns hexpr1 superimposed over hexpr2 using atoms selected respectively by selectionpattern1 and selectionpattern2.
  • slectionpattern1 and selectionpattern2 are selection patterns
  • Superimposition use Mathematica NMinimize function. The following options of NMinimize can be given:
AccuracyGoalAutomaticnumber of digits to final accuracy sought
MaxIterations100maximum number of iterations to use
MethodAutomaticmethod to use
PrecisionGoalAutomaticnumber of digits of final precision sought
WorkingPrecisionMachinePrecisionthe precision used in internal computations
EXAMPLESCLOSE ALL
Basic Examples   (1)
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Loads two sample chains:
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Superimpose the second chain c2 over the first chain c1:
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Show the final superimposition:
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Superimpose the second chain c2 over the first chain c1 using a subset of atoms, taken from residue 1 to 6:
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Show the final superimposition:
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