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MCCCS Towhee (Panagiotopoulos 1989)

 

 

Overview
    This section covers the Panagiotopoulos 1989 (Pana1989) force field as it is implemented into the towhee_ff_Pana1989 file in the ForceFields directory. This force field was designed for vapor-liquid coexistence of Noble gasses. Note that this is a Lennard-Jones force field that ended up using an explicit mixing rule between certain (but not all) pairs of atoms. The 'Shukla' mixing rule will reproduce the cross terms they used for Argon-Krypton. 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 Pana1989 Pana1989 in Towhee
    The official force field name for Panagiotopoulos 1989 in Towhee is 'Pana1989'. 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.
    • 'Ne' : neon
    • 'Ar' : argon
    • 'Kr' : krypton
    • 'Xe' : xenon
Coulombic interactions
    This force field does not include Coulombic interactions.
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Send comments to: Marcus G. Martin
Last updated: April 18, 2006