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NMscatt : a program for calculating inelastic scattering from large biomolecular systems using classical force-field simulations
Merzel, Franci ; Fontaine-Vive, Fabien ; Johnson, Mark R.
Computational tools for normal mode analysis, which are widely used in physicsand 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 experimentaldata produced at large scale facilities. Various simplification schemes are presented for analyzing displacement vectors, which are otherwise too complicated to understand in very large systems.
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