Molecular associations from ab initio pair potentials

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)