GROMOS++ Software for the Analysis of Biomolecular Simulation Trajectories.
Journal article

GROMOS++ Software for the Analysis of Biomolecular Simulation Trajectories.

  • Eichenberger AP Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH , Zürich, Switzerland.
  • Allison JR Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH , Zürich, Switzerland.
  • Dolenc J Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH , Zürich, Switzerland.
  • Geerke DP Division of Molecular and Computational Toxicology, Free University Amsterdam, Amsterdam, The Netherlands.
  • Horta BA Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH , Zürich, Switzerland.
  • Meier K Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH , Zürich, Switzerland.
  • Oostenbrink C Institute of Molecular Modeling and Simulation, University of Natural Resources and Life Sciences , Vienna, Austria.
  • Schmid N Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH , Zürich, Switzerland.
  • Steiner D Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH , Zürich, Switzerland.
  • Wang D Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH , Zürich, Switzerland.
  • van Gunsteren WF Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH , Zürich, Switzerland.
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  • 2015-11-25
Published in:
  • Journal of chemical theory and computation. - 2011
English GROMOS++ is a set of C++ programs for pre- and postprocessing of molecular dynamics simulation trajectories and as such is part of the GROningen MOlecular Simulation software for (bio)molecular simulation. It contains more than 70 programs that can be used to prepare data for the production of molecular simulation trajectories and to analyze these. These programs are reviewed and the various structural, dynamic, and thermodynamic quantities that can be analyzed using time series, correlation functions, and distributions are described together with technical aspects of their implementation in GROMOS. A few examples of the use of GROMOS++ for the analysis of MD trajectories are given. A full list of all GROMOS++ programs, together with an indication of their capabilities, is given in the Appendix .
Language
  • English
Open access status
closed
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Persistent URL
https://sonar.ch/global/documents/250561
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