NMscatt: a program for calculating inelastic scattering from large biomolecular systems using classical force-field simulations
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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)
创建时间：
2020-01-06
