An efficient method for the coordinate transformation problem of massivelythree-dimensional networks

A new and efficient algorithm is presented for the coordinate transformatio n problem of massively three-dimensional networks formed, e.g., by the atom s of crystal fragments or molecular clusters. The new algorithm is based on a divide-and-conquer technique to perform iterative coordinate transformat ion, applicable even for three-dimensional networks, with linear scaling me mory and near linear scaling CPU time requirements. The new algorithm prove d to be very fast in the coordinate transformation problems and geometry op timization of diamond fragments, water clusters, globular proteins, and pro teins in solvent. (C) 2001 American Institute of Physics.