I-NoLLS Least-Squares Fitting Program

Mark M. Law (Department of Chemistry, University of Aberdeen)

and

Jeremy M. Hutson (Department of Chemistry, University of Durham)

"I-NoLLS: a program for interactive non-linear least-squares fitting
of the parameters of physical models"

A new computer code, I-NoLLS, has been developed for fitting the parameters of physical models to (experimental) data using an Interactive Non-Linear Least Squares procedure. The code is designed to be highly modular in order that new and improved computational methods can be readily incorporated and hence of benefit to a wide research community.

Click here for I-NoLLS applications (with pictures!).

A manuscript describing the I-NoLLS program has been published: Computer Physics Communications (CPC), vol. 102, 252-268 (1997) and the code is available from the CPC Program Library.

Click here for instructions on obtaining the code directly from the authors.

I-NoLLS is also available to users of the UK Computational Chemistry Facility: for more information contact Julie Altmann, Department of Chemistry, King's College London, Strand, London WC2R 2LS, Tel. (0171) 873 2767, Fax: (0171) 873 2810.

The development of I-NoLLS was stimulated by the problems encountered in fitting the parameters of analytical molecular potential energy surfaces to experimental data but the program is applicable to any physical problem involving highly computationally expensive property calculations and highly nonlinear and correlated model parameters.

The I-NoLLS project was initiated whilst Mark Law was the CCP6 post-doc in Jeremy Hutson's
Theoretical Chemistry Group at Durham University.

This page last modified June 24th, 2004