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

J. M. Hayes, Jim C. Greer

Research output: Journal PublicationArticlepeer-review

3 Citations (Scopus)

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 using an empirical forcefield. Details of the program and methods used to extract forcefield parametrizations are presented.

Original languageEnglish
Pages (from-to)803-825
Number of pages23
JournalComputer Physics Communications
Volume147
Issue number3
DOIs
Publication statusPublished - 1 Sep 2002
Externally publishedYes

Keywords

  • Atomistic simulation
  • Forcefields
  • Molecular mechanics
  • Parameter extraction

ASJC Scopus subject areas

  • Hardware and Architecture
  • Physics and Astronomy (all)

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