Calculating coordinate based RMSd
Need to find the transform that minimises the equation.
Least square minimisation to find best combined transform (Muirhead et al 1967; Rao & Rossman 1973)
Two step method:
- Relocate origin to center of mass for A and B
- Find best rotation:
- Stepwise search of rotational space (Remington and Matthews, 1978)
- Least Squares minimization (McLachlan, 1972)
- Matrix methods
- singular value decomposition (McLachlan, 1979)
- Langrangian multipliers (Kabsch 1976, 1978)