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MCCCS Towhee (Coon et al. 1987)

 

 

Overview
    This section covers the Coon et al. (Coon1987) force field as it is implemented into the towhee_ff_Coon1987 file in the ForceFields directory. This force field was originally designed for fluid simulations of O2 and N2. Note that this is a Lennard-Jones force field that uses Lorentz-Berthelot mixing rules so it is easily combined with other force fields. 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 Coon1987 Coon1987 in Towhee
    The official force field name for Coon et al. 1987 in Towhee is 'Coon1987'. Here I list all of the atom names for use in the towhee_input file, along with a brief description. I created these atom names in order to work with the molecule assembler. Please note that the capitalization and spacing pattern is important and must be followed exactly as listed here.
    • 'O' : Oxygen bonded to another oxygen in O2
    • 'N' : Nitrogen bonded to another nitrogen in N2
Coulombic interactions
    This force field does not assign any coulombic interactions to the atoms. The 'bond increment' method of charge_assignment is implemented for this forcefield, but it just assigns zero charge to all of the atoms. Please see the inpstyle 2 documentation for further information on enabling this option. Otherwise, you are welcome to manually set the charges. Here I list the charges that are assigned by the 'bond increment' method.
    • 'O' 0.0
    • 'N' 0.0
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Send comments to: Marcus G. Martin
Last updated: September 07, 2005