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

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

2006-12-18

arxiv.org/abs/physics/0612174v1

Physics

Computational Physics

13 pages, 5 figures, preprint submitted to Computer Physics Communications

Scientific paper

10.1016/j.cpc.2007.02.114

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.

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