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

被引：7

作者：

Merzel, Franci

Fontaine-Vive, Fabien

Johnson, Mark R.

机构：

[1] Natl Inst Chem, Ljubljana 1000, Slovenia

[2] Inst Laue Langevin, F-38042 Grenoble 9, France

[3] Delft Univ Technol, Fac Sci Appl, Radiat Reactors & Radionuclides Dept, NL-2629 JB Delft, Netherlands

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2007年 / 177卷 / 06期

关键词：

vibrational analysis; phonons; atomic force-field simulations; inelastic neutron/X-ray scattering; dynamical structure factor;

D O I：

10.1016/j.cpc.2007.02.114

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

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 analyzing displacement vectors, which are otherwise too complicated to understand in very large systems.

引用

页码：530 / 538

页数：9

共 21 条

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