NMOLDYN - A PROGRAM PACKAGE FOR A NEUTRON-SCATTERING ORIENTED ANALYSIS OF MOLECULAR-DYNAMICS SIMULATIONS

被引：92

作者：

KNELLER, GR

KEINER, V

KNELLER, M

SCHILLER, M

机构：

[1] IBM FRANCE,F-75012 PARIS,FRANCE

[2] CENS,CEA,SBPM,DBCM,F-91191 GIF SUR YVETTE,FRANCE

[3] UNIV BONN,W-5300 BONN,GERMANY

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1995年 / 91卷 / 1-3期

关键词：

NEUTRON SCATTERING; MOLECULAR DYNAMICS SIMULATION;

D O I：

10.1016/0010-4655(95)00048-K

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

nMOLDYN is a modular program package for the analysis of Molecular Dynamics simulations. It is especially designed for the computation and decomposition of neutron scattering spectra, The structure and dynamics of the simulated systems can be characterized in terms of various space and Lime correlation functions. To analyze the dynamics of complex systems, rigid-body motions of arbitrarily chosen molecular subunits can be studied. All modules use a common input data structure for the MD trajectory files which facilitates an efficient calculation of time correlation functions by Fast Fourier Transform algorithms.

引用

页码：191 / 214

页数：24

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