Directional hydrogen bonding in the MM3 force field. I

Abstract

Abstract The MM3 molecular mechanics program calculates a fair representation of hydrogen bonding interactions, but to improve the MM3 hydrogen bond potential, a directional term has been added to the hydrogen bonding function. The resulting total function was reoptimized. Comparisons of the hydrogen bonding potential functions from ab initio , the original MM3, the current MM3(92) force field and the reoptimized MM3 force field MM3(94) for a variety of C,N,O systems are described.