TY  - CONF
AU  - Calandrini, V.
AU  - Pellegrini, E.
AU  - Calligari, P.
AU  - Hinsen, K.
AU  - Kneller, G. R.
TI  - nMoldyn - Interfacing spectroscopic experiments, molecular dynamics simulations and models for time correlation functions
VL  - 12
IS  - Collection SFN
SN  - 2107-7231
M1  - FZJ-2019-02813
SP  - 201 - 232
PY  - 2011
N1  - From the Atomic Level Characterisation to Coarse-Grained Descriptions
AB  - This article gives an introduction into the program nMoldyn, which has been originally conceived to support the interpretation of neutron scattering experiments on complex molecular systems by the calculation of appropriate time correlation functions from classical and quantum molecular dynamics simulations of corresponding model systems. Later the functionality has been extended to include more advanced time series analyses of molecular dynamics trajectories, in particular the calculation of memory functions, which play an essential role in the theory of time correlation functions. Here we present a synoptic view of the range of applications of the latest version of nMoldyn, which includes new modules for a simulation-based interpretation of data from nuclear magnetic resonance spectroscopy, far infrared spectroscopy and for protein secondary structure analysis
LB  - PUB:(DE-HGF)8 ; PUB:(DE-HGF)7
UR  - <Go to ISI:>//WOS:000397477400009
DO  - DOI:10.1051/sfn/201112010
UR  - https://juser.fz-juelich.de/record/862509
ER  -