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

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)摘要 简正模式分析计算工具广泛应用于物理学与材料科学领域，本研究将其整合至一款名为NMscatt（简正模式与散射，Normal Modes & scattering）的统一软件包中，该软件包可支持任意大规模体系的计算处理。该软件包可计算非弹性中子与X射线散射的可观测量，支持与大型科研实验装置获取的实验数据进行比对分析。本文提出了多种用于分析位移矢量的简化方案，…… 程序名称：NMscatt 目录编号：ADZA_v1_0 问题类型 简正模式分析、声子计算、非相干与相干非弹性散射光谱的推导。 Mendeley数据集中CPC仓库内的该程序版本： ADZA_v1_0；NMscatt；10.1016/j.cpc.2007.02.114 本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2019年）