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MCCCS Towhee (Cui et al. 1998)

 

 

Overview
    This section covers the Cui et al. 1998 (Cui1998) force field as it is implemented into the towhee_ff_Cui1998 file in the ForceFields directory. This force field contains two different parameterizations designed for vapor-liquid properties of perfluorinated linear alkanes. Note that this is a Lennard-Jones force field that uses the 'Lorentz-Berthelot' mixing rules. 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 Cui et al. 1998 Typos and comments for Cui et al. 1998
  • The T version of this force field was parameterized for use with an 11.5 Angstrom cutoff and analytical tail corrections.
  • The M version of this force field was parameterized for use with a 14 Angstrom cutoff without any shifting or tail corrections.
Cui et al. 1998 in Towhee
    The official force field name for Cui et al. 1998 in Towhee is 'Cui1998'. Here is the list of atom names for use in the towhee_input file, along with a brief description. These names correspond to those used in their paper and I follow their convention that the two different parameterizations are labeled T and M for the version of the Tennessee group, and the version of the Minnesota group, respectively. Please note that the capitalization and spacing pattern is important and must be followed exactly as listed here.
    • 'CF3(M)' : a united-atom of carbon and three fluorines that is centered on the carbon: Minnesota version.
    • 'CF2(M)' : a united-atom of carbon and two fluorines that is centered on the carbon: Minnesota version.
    • 'CF3(T)' : a united-atom of carbon and three fluorines that is centered on the carbon: Tennessee version.
    • 'CF2(T)' : a united-atom of carbon and two fluorines that is centered on the carbon: Tennessee version.
Coulombic interactions
    They did not use any partial charges with this forcefield.
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Send comments to: Marcus G. Martin
Last updated: May 02, 2006