Gromacs

OBGMX

    Table of contents
    1. 1. References

    OBGMX was a web-based server to generate topologies using the Universal Force Field (UFF).

    OBGMX is based on Open Babel, suitably extended to deal with periodic systems such as Metal-Organic Frameworks.

    Web-based generation of topologies is not supported anymore, but source, patches and a statically compiled executable can be downloaded for local use.

     

    References

    Garberoglio, G. OBGMX: A web-based generator of GROMACS topologies for molecular and periodic systems using the universal force field. J. Comput. Chem. 33 (2012), 2204-2208. doi: 10.1002/jcc.23049

    A.K. Rappe', C.J. Casewit, K.S. Colwell, W.A. Goddard III, W.M. Skiff. UFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations. J.Am. Chem. Soc. 114 (1992) 10024–10035. doi: 10.1021/ja00051a040

    N.M.O'Boyle, M. Banck, C.A. James, C. Morley, T. Vandermeersch and G.R. Hutchison. Open Babel: An open chemical toolbox. Journal of Cheminformatics 3 (2011) 33. doi: 10.1186/1758-2946-3-33

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