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MCCCS Towhee (Cui and Elliott 2002)

 

 

Overview
    This section covers Cui and Elliott 2002 parameters as they are implemented into the towhee_ff_Cui2002 file in the ForceFields directory. This force field contains parameters for linear alkanes and uses the 'Hard 2580 Multistep' force field. It is designed for use with the Lorentz-Berthelot mixing rule. I would like to acknowledge J. Richard Elliott for providing useful guidance about implementing this force field. Any discrepencies (especially typos) from the published force field values are the sole responsibility of Marcus G. Martin, and I welcome feedback on how this implementation compares with other programs.
References for Cui and Elliott 2002 Cui and Elliott 2002 in Towhee
    The official force field name for Cui and Elliott 2002 in Towhee is 'Cui2002'. Here is a list of all atom names currently in use for the towhee_input file, along with a brief description. Please note that the capitalization and spacing pattern is important and must be followed exactly as listed here.
    • 'CH3' : united-atom CH3 group in an n-alkane
    • 'CH2' : united-atom CH2 group in an n-alkane
Coulombic interactions
    This force field does not utilize coulombic interactions.
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Send comments to: Marcus G. Martin
Last updated: July 23, 2014