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MCCCS Towhee (Shukla 1987)

 

 

Overview
    This section covers the Shukla 1987 (Shukla1987) force field as it is implemented into the towhee_ff_Shukla1987 file in the ForceFields directory. This force field was designed for multicomponent fluid mixtures of light gasses. Note that this is a Lennard-Jones force field that uses the 'Shukla' mixing rules. However, it can also be used with any of the normal Lennard-Jones 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 Shukla1987
    This forcefield is described in the following paper.
Shukla 1987 in Towhee
    The official force field name for Shukla 1987 in Towhee is 'Shukla1987'. Here is the list of atom names for use in 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.
    • 'Ar' : argon
    • 'Kr' : krypton
    • 'Xe' : xenon
    • 'CH4' : methane
    • 'N2' : nitrogen dimer
Coulombic interactions
    This force field does not include Coulombic interactions.
Return to the Towhee Capabilities web page

 


Send comments to: Marcus G. Martin
Last updated: April 18, 2006