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Manuscript Title: Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces.
Authors: J.M. Hayes, J.C. Greer
Program title: PAROPT
Catalogue identifier: ADQD_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 147(2002)803
Programming language: Fortran.
Computer: HP workstation, Sun workstation, IBM workstation, Pentium-PC.
Operating system: UNIX (HP-UX/Solaris/AIX), LINUX.
RAM: 32M words
Word size: 32
Keywords: Molecular mechanics, Forcefields, Atomistic simulation, Parameter extraction, Structure.
Classification: 16.1.

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.

Solution method:
The method of Metropolis simulated annealing is applied to the multi-variate optimization problem required to determine a forcefield parameter set. The program offers the possibility of fitting energies, forces or a combination of forces and energies. Analytical calculation of forces is used within the program.

The program is limited by the maximum number of parameters that may be simultaneously optimized within a Metropolis simulated annealing scheme. The specific number of parameters for an optimization run is case dependent.

Running time:
A few seconds on a Sun Sparc Ultra 80.