NMscatt: a program for calculating inelastic scattering from large biomolecular systems using classical force-field simulations

Published: 15 September 2007| Version 1 | DOI: 10.17632/8f536skp9w.1
Franci Merzel, Fabien Fontaine-Vive, Mark R. Johnson


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 analyzing displacement vectors, whic... Title of program: NMscatt Catalogue Id: ADZA_v1_0 Nature of problem Normal mode analysis, phonons calculation, derivation of incoherent and coherent inelastic scattering spectra. Versions of this program held in the CPC repository in Mendeley Data ADZA_v1_0; NMscatt; 10.1016/j.cpc.2007.02.114 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics