Molecular associations from ab initio pair potentials

Published: 1 January 1991| Version 1 | DOI: 10.17632/d3rwttck8y.1
E. Iglesias, T.L. Sordo, J.A. Sordo


Abstract A method of building up stable molecular associations by using pair potentials from ab initio calculations is presented. The Matsuoka-Clementi-Yoshimine potential has been chosen to emulate the water-water interactions while 1-6-12 potentials are used to compute both solute-solvent and solute-solute interactions. Parameters for neutral-amino-acid-water and neutral- amino-acid-neutral-amino-acid interactions are provided by the program. Supermolecules are constructed by minimization of the int... Title of program: GEGIO Catalogue Id: ACBN_v1_0 Nature of problem The study of molecular associations from pair potentials obtained from ab initio calculations. Versions of this program held in the CPC repository in Mendeley Data ACBN_v1_0; GEGIO; 10.1016/0010-4655(91)90022-D This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics