Atom[] atomSet1 = listLeft.toArray(new Atom[listLeft.size()]); Atom[] atomSet2 = listRight.toArray(new Atom[listRight.size()]); SVDSuperimposer superimposer = new SVDSuperimposer(atomSet1, atomSet2); Calc.rotate(right, superimposer.getRotation()); Calc.shift(right, superimposer.getTranslation()); // proceed with regular RMSD calculation from now on