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MCCCS Towhee (Belashchenko 2006)

 

 

Overview
    This section covers the Belashchenko 2006 mercury parameters as they are implemented into the towhee_ff_Belash2006 file in the ForceFields directory. The Towhee atom type for this force field is listed, along with a short description of its meaning. This force field was intended for liquid simulation of mercury, uses the 'Embedded Atom Method' potential, and is not easily combined with other potentials due to the explicit mixing rules used with that potential. Any discrepencies (especially typos) from the published values are the sole responsibility of Marcus G. Martin, and I welcome feedback on how this implementation compares with other programs.
References for Belash2006 Belashchenko 2006 in Towhee
    The official force field name for these parameters is 'Belash2006'. Here I list the atom name for use in the towhee_input file, along with a brief description (although the meaning of the atom name should be obvious). Please note that the capitalization and spacing pattern is important and must be followed exactly as listed here.
    • 'Hg' : mercury. Uses a 9.01 Å cutoff for the embedding density. The tabulated pair potential has a minimum of 2.400 Å and a maximum of 8.350 Å.
Coulombic interactions
    There are no coulombic interactions for this potential.
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Send comments to: Marcus G. Martin
Last updated: July 27, 2013