NMscatt: a program for calculating inelastic scattering from large biomolecular systems using classical force-field simulations
Computational Physics
2009-11-13 v1 Chemical Physics
Abstract
Computational tools for normal mode analysis, which are widely used in physics and materials science problems, are designed here in a single package called NMscatt (Normal Modes & scattering) that allows arbitrarily large systems to be handled. The package allows inelastic neutron and X-ray scattering observables to be calculated, allowing comparison with experimental data produced at large scale facilities. Various simplification schemes are presented for analysing displacement vectors, which are otherwise too complicated to understand in very large systems.
Keywords
Cite
@article{arxiv.physics/0612174,
title = {NMscatt: a program for calculating inelastic scattering from large biomolecular systems using classical force-field simulations},
author = {Franci Merzel and Fabien Fontaine-Vive and Mark R. Johnson},
journal= {arXiv preprint arXiv:physics/0612174},
year = {2009}
}
Comments
13 pages, 5 figures, preprint submitted to Computer Physics Communications