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MCCCS Towhee (Gordon)

 

 

Overview
    This section covers a force field parameterized by Peter A. Gordon to work with the Gordon n-6 potential. There are multiple parameters for united-atom methane, plus parameters for n-alkanes.
References for Gordon Gordon in Towhee
    The official force field name for Gordon in Towhee is 'Gordon'. Here I list all of the 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.
    • 'CH4n9' : United-atom methane using a replulsive term of power 9.
    • 'CH4n10' : United-atom methane using a replulsive term of power 10.
    • 'CH4n11' : United-atom methane using a replulsive term of power 11. This was found to give the best balance of vapor-liquid and viscosity predictions.
    • 'CH4n12' : United-atom methane using a replulsive term of power 12.
    • 'CH4n18' : United-atom methane using a replulsive term of power 18.
    • 'CH4n40' : United-atom methane using a replulsive term of power 40.
    • 'CH3n14' : United-atom methyl using a replulsive term of power 14. Used for their n-alkane simuations.
    • 'CH2n14' : United-atom methylene using a replulsive term of power 20. Used for their n-alkane simuations.
Coulombic interactions
    Coulombic terms were not used in this forcefield.
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Send comments to: Marcus G. Martin
Last updated: July 19, 2013