2026-10-16T04:49:27Z https://data.mendeley.com/oai

oai:data.mendeley.com/8f536skp9w.1 2007-09-15T11:00:00Z

CPC, Mendeley NMscatt: a program for calculating inelastic scattering from large biomolecular systems using classical force-field simulations Elsevier Data Repository 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 Merzel, Franci Fontaine-Vive, Fabien Johnson, Mark R. Dataset doi:10.17632/8f536skp9w.1 oai:data.mendeley.com/8f536skp9w.1 Computer Physics Communications Journal Licence https://www.elsevier.com/about/policies/open-access-licenses/elsevier-user-license/cpc-license/ https://elsevier.digitalcommonsdata.com/datasets/8f536skp9w 2007-09-15T11:00:00Z