Paper Info
Title
nMoldyn: a program package for a neutron scattering oriented analysis of molecular dynamics simulations.
Abstract
We present a new implementation of the program nMoldyn, which has been developed for the computation and decomposition of neutron scattering intensities from Molecular Dynamics trajectories (Comp. Phys. Commun 1995, 91, 191-214). The new implementation extends the functionality of the original version, provides a much more convenient user interface (both graphical/interactive and batch), and can be used as a tool set for implementing new analysis modules. This was made possible by the use of a high-level language, Python, and of modern object-oriented programming techniques. The quantities that can be calculated by nMoldyn are the mean-square displacement, the velocity autocorrelation function as well as its Fourier transform (the density of states) and its memory function, the angular velocity autocorrelation function and its Fourier transform, the reorientational correlation function, and several functions specific to neutron scattering: the coherent and incoherent intermediate scattering functions with their Fourier transforms, the memory function of the coherent scattering function, and the elastic incoherent structure factor. The possibility to compute memory function is a new and powerful feature that allows to relate simulation results to theoretical studies. (C) 2003 Wiley Periodicals, Inc.
Year
DOI
Venue
2003
10.1002/jcc.10243
JOURNAL OF COMPUTATIONAL CHEMISTRY
Keywords
Field
DocType
Molecular Dynamics,neutron scattering,memory function
Neutron scattering,Computer science,Dynamic structure factor,Structure factor,Computational chemistry,Fourier transform,Scattering,Correlation function,Autocorrelation,Computation
Journal
Volume
Issue
ISSN
24
5
0192-8651
Citations 
PageRank 
References 
6
1.19
0
Authors
4
Name
Order
Citations
PageRank
T Róg161.87
K Murzyn261.19
Konrad Hinsen312645.16
G R Kneller461.19