AMYR 2: A new version of a computer program for pair potential calculation of molecular associations

Published: 01-12-1998| Version 1 | DOI: 10.17632/h77tshn4c8.1
Contributors:
Francisco Torrens,
Mercedes Rubio,
José Sánchez-Marín

Description

Abstract AMYR is a computer program for the calculation of molecular associations using Fraga's pairwise atom - atom potential. The interaction energy is evaluated through a 1/R expansion. The electrostatic energy is calculated through either the one-centre-per atom or the three-centres-per atom model by Hunter and Sanders. A pairwise dispersion energy term is included in the potential and corrected by a damping function. The program carries out energy minimizations through variable metric methods. Th... Title of program: AMYR 2 Catalogue Id: ADIW_v1_0 Nature of problem The program determines the optimum separation and relative orientation of two interacting molecular systems through a minimization of the interaction energy. The new version allows for two models to evaluate the electrostatic contribution: the one-centre-per atom and the three- centres-per atom models. The stationary point analysis of the intermolecular potential by means of the Hessian eigenvalues is also allowed. Versions of this program held in the CPC repository in Mendeley Data ADIW_v1_0; AMYR 2; 10.1016/S0010-4655(98)00098-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

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