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MCCCS Towhee (Galassi and Tildesley 1994)

 

 

Overview
    This section covers the Galassi and Tildesly 1994 (Gala1994) force field as it is implemented into the towhee_ff_Gala1994 file in the ForceFields directory. This force field was designed to reproduce the vapor-liquid coexistence curves of N2, F2, and Cl2. 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 Gala1994 Gala1994 in Towhee
    The official force field name for Galassi and Tildesley 1994 in Towhee is 'Gala1994'. 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.
    • 'Cl' : Chlorine bonded to another Chlorine in Cl2
    • 'F' : Fluorine bonded to another Fluorine in F2
    • '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.
    • 'Cl' 0.0
    • 'F' 0.0
    • 'N' 0.0
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Send comments to: Marcus G. Martin
Last updated: September 07, 2005