6533b881fe1ef96bd12d8d6c

RESEARCH PRODUCT

Pair potential calculation of molecular associations: a vectorized version

subject

description

Abstract The program AMYRVF is a vectorized and largely modified version of a previous program called AMYR for calculating molecular associations by means of Fraga's pair-wise atom-atom potential. Three new minimization procedures have been implemented as well as other improvements such as the inclusion of new pair-wise dispersion energy terms with damping functions, and the calculation of topological indices. Benchmark tests have been carried out on an IBM 3090 150E VF; the timings for the new vector... Title of program: AMYRVF Catalogue Id: ACBG_v1_0 Nature of problem This program determines the optimum separation and relative orientation of two interacting molecular systems through a minimization of the interaction energy. Versions of this program held in the CPC repository in Mendeley Data ACBG_v1_0; AMYRVF; 10.1016/0010-4655(91)90081-U This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)