GENETIC REFINEMENT OF THE MOLECULAR-FORCE FIELD - NORMAL-MODE ANALYSIS OF PURINE VIBRATIONS

A new approach to the empirical force field determination by the adapt ive optimization method is studied. The problem is conceived as a mult iparameter optimization task and solved by the genetic algorithms (GA) . The principles of the approach and the most efficient GA strategies are presented. With regard to the computational demands, the GA parame ters were looked for in the test series in the force field refinement of the CHCl3 molecule. The most efficient ones were applied to the for ce field refinement of the bigger molecule of purine. The results show that the GA approach is powerful enough to provide a plausible force held of purine. The perspectives of the approach to bigger systems are outlined. (C) 1997 John Wiley & Sons, Inc.