Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces ☆

Abstract
The program PAROPT has been written to extract forcefield parameters from ab initio calculations of potential energy surfaces (PES) and ab initio analytical forces. The ability to use either energies or forces, or a combination of the two to determine forcefield parameters is a novel feature of the program. Simulated annealing is used within the program to minimise the difference between a set of forces and energies calculated using ab initio techniques and the same quantities calculated usin...

Title of program: PAROPT
Catalogue Id: ADQD_v1_0

Nature of problem
PAROPT is a program for the representing molecular interactions by the extraction of forcefield parameters. This allows analytical modelling based upon ab initio data, validation of the forcefields against known experimental data, and for use in subsequent molecular mechanics, Monte Carlo, and molecular dynamics simulations.

Versions of this program held in the CPC repository in Mendeley Data
ADQD_v1_0; PAROPT; 10.1016/S0010-4655(02)00456-3

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要：程序 PAROPT 的设计宗旨在于从初始计算势能面（PES）和初始解析力中提取力场参数。该程序独具特色地允许使用能量、力或两者的组合来确定力场参数。程序内部采用了模拟退火算法以最小化基于初始技术计算的一组力和能量与相同量度通过初始方法计算的结果之间的差异。

程序名称：PAROPT
目录编号：ADQD_v1_0

问题性质：PAROPT 是一种通过提取力场参数来表示分子相互作用的程序。它允许基于初始数据进行分析建模，验证力场与已知实验数据的吻合度，并在后续的分子力学、蒙特卡罗和分子动力学模拟中使用。

本程序在 Mendeley 数据中的 CPC 存储库版本：ADQD_v1_0；PAROPT；10.1016/S0010-4655(02)00456-3

本程序已从贝尔法斯特女王大学（1969-2019）所持有的 CPC 程序库导入。