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

Published: 1 September 2002| Version 1 | DOI: 10.17632/drc23gvfw2.1
J.M. Hayes, J.C. Greer


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)



Physical Chemistry, Molecular Physics, Computational Physics