Consistent Force Field

  • Rasmussen, Kjeld (Project Manager)

Project Details

Description

The Consistent Force Field, CFF, was developed here, based on the original work of Lifson and Warshel at the Weizmann Institute of Science in the late 1960es.
The CFF is a tool with which you can develop force fields, in the sense that you can optimize the parameters of potential energy functions on several categories of data for molecules in gaseous and crystalline states.
The imbedded methods allow for calculation of molecular properties such as conformations, vibrational frequencies and thermodynamic functions. The integrated optimization facility is unique and fundamental to the CFF concept.
The most important technical contributions from this group are: weighted Levenberg-Marquardt optimization, a crystal simulator using Ewald sums, and an interactive graphical interface to the optimization algorithm GOPT (Graphics OPtimization Tool).
The uniqueness of CFF is found in its optimization capabilities. At present CFF can optimize on bond lengths, valence angles, torsional angles, out-of-plane angles, non-bonded distances, unit cell dimensions, lattice energies, dipole moments, and vibrational frequencies.
Applications of CFF are numerous: coordination compounds; saccharides; aluminosilicates; intermolecular interactions and phase equilibria.
StatusFinished
Effective start/end date01/09/197931/12/2003