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
针对广泛应用于物理学与材料科学领域问题的简正模分析（Normal Mode Analysis）计算工具，本研究开发了一款名为NMscatt（Normal Modes & scattering，简正模与散射）的一体化软件包，可支持任意大规模体系的计算。该软件包能够计算非弹性中子与X射线散射可观测量，可与大型科学实验装置产生的实验数据进行比对。本文还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

问题本质
简正模分析、声子计算、非相干与相干非弹性散射谱的推导。

存放在Mendeley数据中的CPC程序库内该程序的版本：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托管的CPC程序库（1969-2019年）