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MCCCS Towhee (Elliott 2002)

 

 

Overview
    This section covers Elliott 2002 parameters as they are implemented into the towhee_ff_Elli2002 file in the ForceFields directory. This force field contains parameters for some linear alkanes and benzene and uses the 'Multiwell' 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 Elli2002 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 Elliott 2002 Elliott 2002 in Towhee
    The official force field name for Elliott 2002 in Towhee is 'Elli2002'. 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.
    • 'methane' : united-atom methane
    • 'ethane' : united-atom CH3 in ethane
    • 'butane-CH3' : united-atom CH3 in butane
    • 'butane-CH2' : united-atom CH2 in butane
    • 'hexane-CH3' : united-atom CH3 in hexane
    • 'hexane-CH2' : united-atom CH2 in hexane
    • 'octane-CH3' : united-atom CH3 in octane
    • 'octane-CH2' : united-atom CH2 in octane
    • 'benzene' : united-atom CH2 in benzene
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