nMOLDYN: A program package for a neutron scattering oriented analysis of Molecular Dynamics simulations - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Computer Physics Communications Année : 1995

nMOLDYN: A program package for a neutron scattering oriented analysis of Molecular Dynamics simulations

Résumé

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 time 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.

Dates et versions

hal-02155711 , version 1 (13-06-2019)

Identifiants

Citer

Gérald Kneller, Volker Keiner, Meinhard Kneller, Matthias Schiller. nMOLDYN: A program package for a neutron scattering oriented analysis of Molecular Dynamics simulations. Computer Physics Communications, 1995, 91 (1-3), pp.191-214. ⟨10.1016/0010-4655(95)00048-K⟩. ⟨hal-02155711⟩

Collections

CEA
165 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More