NMscatt：一个使用经典力场模拟计算大生物分子系统非弹性散射的程序
NMscatt: a program for calculating inelastic scattering from large biomolecular systems using classical force-field simulations
摘要：
计算工具的正常模式分析，这是广泛使用的物理和材料科学的问题，在这里被设计在一个单一的包称为NMscatt（正常模式和散射），允许任意大的系统进行处理。该软件包允许非弹性中子和X射线散射观测值进行计算，允许在大规模设施产生的实验数据进行比较。提出了各种简化方案来分析位移矢量，否则在非常大的系统中，位移矢量太复杂而难以理解。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
