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@INPROCEEDINGS{Calandrini:862509,
      author       = {Calandrini, V. and Pellegrini, E. and Calligari, P. and
                      Hinsen, K. and Kneller, G. R.},
      title        = {n{M}oldyn - {I}nterfacing spectroscopic experiments,
                      molecular dynamics simulations and models for time
                      correlation functions},
      volume       = {12},
      number       = {Collection SFN},
      issn         = {2107-7231},
      reportid     = {FZJ-2019-02813},
      pages        = {201 - 232},
      year         = {2011},
      note         = {From the Atomic Level Characterisation to Coarse-Grained
                      Descriptions},
      comment      = {Ecolé thématique de la Société Française de la
                      Neutronique, June 2011},
      booktitle     = {Ecolé thématique de la Société
                       Française de la Neutronique, June
                       2011},
      abstract     = {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},
      cin          = {IAS-5 / INM-9},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121},
      pnm          = {899 - ohne Topic (POF3-899)},
      pid          = {G:(DE-HGF)POF3-899},
      typ          = {PUB:(DE-HGF)8 / PUB:(DE-HGF)7},
      UT           = {WOS:000397477400009},
      doi          = {10.1051/sfn/201112010},
      url          = {https://juser.fz-juelich.de/record/862509},
}