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Manuscript Title: Molecular associations from ab initio pair potentials.
Authors: E. Iglesias, T.L. Sordo, J.A. Sordo
Program title: GEGIO
Catalogue identifier: ACBN_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 67(1991)268
Programming language: Fortran.
Computer: IBM-4341-2.
Operating system: VM/SP5.
RAM: 4194K words
Word size: 32
Keywords: Solid state physics, Other, Molecular associations, Solvation, Ab initio pair Potentials, Energy minimization.
Classification: 7.7.

Nature of problem:
The study of molecular associations from pair potentials obtained from ab initio calculations.

Solution method:
The interaction energy for a molecular association is computed from 1-6- 12 pair potentials. In particular, the interaction between (neutral) amino acids as well as between amino acids and water are computed from ab initio pair potentials; water-water interactions are computed by using the ab initio Matsuoka- Clementi- Yoshimine potential. Stable conformations of molecular associations are found by means of an energy minimization procedure.

Running time:
The running time strongly depends on the complexity (size) of the molecular association under study. For example, 662 seconds to obtain a stable configuration for thirteen molecules of water; 128 seconds for two alanine molecules, or 39 seconds for alanine solvated by five water molecules (IBM-4341-2 CPU times).