The GROMOS software for biomolecular simulation: GROMOS05

  1. Markus Christen,
  2. Philippe H. Hünenberger,
  3. Dirk Bakowies,
  4. Riccardo Baron,
  5. Roland Bürgi†,
  6. Daan P. Geerke,
  7. Tim N. Heinz,
  8. Mika A. Kastenholz,
  9. Vincent Kräutler,
  10. Chris Oostenbrink‡,
  11. Christine Peter§,
  12. Daniel Trzesniak,
  13. Wilfred F. van Gunsteren*

Article first published online: 6 OCT 2005

DOI: 10.1002/jcc.20303

Issue

Journal of Computational Chemistry

Journal of Computational Chemistry

Volume 26, Issue 16, pages 1719–1751, December 2005

Additional Information

How to Cite

Christen, M., Hünenberger, P. H., Bakowies, D., Baron, R., Bürgi, R., Geerke, D. P., Heinz, T. N., Kastenholz, M. A., Kräutler, V., Oostenbrink, C., Peter, C., Trzesniak, D. and van Gunsteren, W. F. (2005), The GROMOS software for biomolecular simulation: GROMOS05. J. Comput. Chem., 26: 1719–1751. doi: 10.1002/jcc.20303

Author Information

  1. Laboratory of Physical Chemistry, Swiss Federal Institute of Technology Zürich, ETH-Hönggerberg, CH-8093 Zürich, Switzerland

  1. †

    Swissre, Zürich, Switzerland

  2. ‡

    Vrije Universiteit, Pharmaceutical Sciences/Pharmacochemistry, De Boelelaan 1083 P262, NL-1081 HV Amsterdam, The Netherlands

  3. §

    Max-Planck-Institute for Polymer Research, Ackermannweg 10, D-55128 Mainz, Germany

*Laboratory of Physical Chemistry, Swiss Federal Institute of Technology Zürich, ETH-Hönggerberg, CH-8093 Zürich, Switzerland

Publication History

  1. Issue published online: 6 OCT 2005
  2. Article first published online: 6 OCT 2005
  3. Manuscript Accepted: 2 AUG 2005
  4. Manuscript Received: 22 JUL 2005

Funded by

  • National Center of Competence in Research (NCCR) Structural Biology of the Swiss National Science Foundation (SNSF)

SEARCH

SEARCH BY CITATION

ARTICLE TOOLS

View Full Article (HTML) Get PDF (832K)

Keywords:

  • molecular dynamics simulation;
  • programming;
  • GROMOS;
  • biomolecular simulation

Abstract

We present the latest version of the Groningen Molecular Simulation program package, GROMOS05. It has been developed for the dynamical modelling of (bio)molecules using the methods of molecular dynamics, stochastic dynamics, and energy minimization. An overview of GROMOS05 is given, highlighting features not present in the last major release, GROMOS96. The organization of the program package is outlined and the included analysis package GROMOS++ is described. Finally, some applications illustrating the various available functionalities are presented. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1719–1751, 2005

View Full Article (HTML) Get PDF (832K)