Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] adqd_v1_0.tar.gz(22 Kbytes)|
|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.|
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.
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.
A few seconds on a Sun Sparc Ultra 80.
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