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

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)

摘要
AMYR是一种计算机程序，用于通过Fraga的成对原子-原子势计算分子间关联。通过1/R展开式评估相互作用能量。静电能的计算通过Hunter和Sanders的每个原子一个中心或每个原子三个中心的模型进行。在势中包含成对分散能量项，并通过阻尼函数进行校正。程序通过变度量方法执行能量最小化。
程序名称：AMYR 2
目录ID：ADIW_v1_0
问题性质
该程序通过最小化相互作用能量来确定两个相互作用分子系统的最佳分离和相对取向。新版本允许两种模型评估静电贡献：每个原子一个中心和每个原子三个中心的模型。还允许通过Hessian特征值对分子间势的驻点进行分析。
Mendeley Data中CPC存储库中保存的该程序版本
ADIW_v1_0; AMYR 2; 10.1016/S0010-4655(98)00098-8
该程序已从贝尔法斯特女王大学保存的CPC程序库导入（1969-2018）