Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] acbn_v1_0.gz(57 Kbytes)|
|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.|
|Operating system: VM/SP5.|
|RAM: 4194K words|
|Word size: 32|
|Keywords: Solid state physics, Other, Molecular associations, Solvation, Ab initio pair Potentials, Energy minimization.|
Nature of problem:
The study of molecular associations from pair potentials obtained from ab initio calculations.
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.
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).
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