IMPROVED ALGORITHM FOR ACCURATE COMPUTATION OF MOLECULAR-SOLID ANGLES

A new algorithm involving the calculation of the solid angle of a mole cule about a point as a measure of steric size has been developed. The algorithm calculates the total solid angle in a stepwise fashion, sum ming all regions of individual atom solid angles and overlapped atoms, taking into account all orders of possible overlap of multiple atoms. The results for several molecular fragments have been compared to pre vious solid and cone angle calculations and improved correlations were observed. (C) 1996 by John Wiley & Sons, Inc.