Efficiency of rotational operators for geometric manipulation of chain molecules

摘要: Geometric manipulation of molecules is an essential elementary component in computational modeling programs for molecular structure, stability, dynamics, and design. The complexity transformation internal coordinates to Cartesian was discussed before. 1 use rotation matrices found be slightly more efficient than that quaternion although operators have been widely advertised rotational operations, especially dynamics simulations liquids where the orientation a dynamical variable.2 discussion on efficiency extended here general case which bond angles sidechain torsion are allowed vary. algorithm Thompson 3 derived again terms quaternions as well matrices, with optimal described. based quaternions.