MCCCS Towhee (Mendelev et al. 2003)



    This section covers the Mendelev et al. 2003 iron parameters as they are implemented into the towhee_ff_Mend2003 file in the ForceFields directory. All of the Towhee atom types for this force field are listed, along with a short description of their meanings. This force field was intended for solid and liquid simulation of iron and uses the 'Embedded Atom Method' potential and is not easily combined with other potentials due to the explicit mixing rules used with that potential. I would like to acknowledge Mikhail Mendelev for kindly providing me with an electronic copy of these parameters. 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 Mend2003 Typos and clarifications for Mend2003 Mendelev et al. 2003 in Towhee
    The official force field name for these parameters is 'Mend2003'. Here I list the atom names for use in the towhee_input file, along with a brief description (although the meaning of the atom names should be obvious). There were two parameterizations presented in that paper and they are both implemented here. Please note that the capitalization and spacing pattern is important and must be followed exactly as listed here.
    • 'Fe-p2' : iron potential 2. Uses a 5.2 Angstrom cutoff.
    • 'Fe-p4' : iron potential 4. Uses a 6.0 Angstrom cutoff.
Coulombic interactions
    There are no coulombic interactions for this potential.
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Send comments to: Marcus G. Martin
Last updated: September 07, 2005