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 language | English |
---|---|
Pages (from-to) | 803-825 |
Number of pages | 23 |
Journal | Computer Physics Communications |
Volume | 147 |
Issue number | 3 |
DOIs | |
Publication status | Published - 1 Sept 2002 |
Externally published | Yes |
Keywords
- Atomistic simulation
- Forcefields
- Molecular mechanics
- Parameter extraction
ASJC Scopus subject areas
- Hardware and Architecture
- General Physics and Astronomy