A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon can be treated with wave functions ranging from the simplest closed-shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication. Emphasis is given to novel features of the program. The parallelization strategy used in the RHF, ROHF, UHF, and GVB sections of the program is described, and detailed speedup results are given. Parallel calculations can be run on ordinary workstations as well as dedicated parallel machines. 0 1993 by John Wiley & Sons, Inc.

The monomer and dimer structures of cyclo[(-L-Phe 1 -D-Ala 2 ) n -] and cyclo[(-L-Phe 1 -D-Me N-Ala 2 ) n -] (n ) 3-6) were studied by using the semiempirical molecular orbital AM1 method and the density functional B3LYP method. The structural characteristics of these molecules were revealed, some of which are not yet confirmed experimentally. The influences of the substituents and ring size on molecular structure and the self-assembly process are discussed in detail. The inherent impetus for these molecules to self-assemble to polypeptide nanotubes is discussed.

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