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MCCCS Towhee (Vega et al. 1992)

 

 

Overview
    This section covers Vega et al. 1992 parameters as they are implemented into the towhee_ff_Vega1992 file in the ForceFields directory. This force field is simply a collection of Square Well parameters that Vega et al. used in a vapor-liquid coexistence curve study. Suitable bonded parameters for this force field have also been added into this implementation.
References for Vega 1992 Vega 1992 in Towhee
    The official force field name for Vega et al. 1992 in Towhee is 'Vega1992'. Here is a list of all Vega1992 atom names currently in use for the towhee_input file, along with a brief description (although the meaning of the atom names should be obvious). Please note that the capitalization and spacing pattern is important and must be followed exactly as listed here.
    • 'lam_1.25' : sigma [nbcoeff(1)] is 1.0, lamda [nbcoeff(2)] is 1.25, and the well depth [nbcoeff(3)] is 1.0.
    • 'lam_1.375' : sigma [nbcoeff(1)] is 1.0, lamda [nbcoeff(2)] is 1.375, and the well depth [nbcoeff(3)] is 1.0.
    • 'lam_1.5' : sigma [nbcoeff(1)] is 1.0, lamda [nbcoeff(2)] is 1.5, and the well depth [nbcoeff(3)] is 1.0.
    • 'lam_1.75' : sigma [nbcoeff(1)] is 1.0, lamda [nbcoeff(2)] is 1.75, and the well depth [nbcoeff(3)] is 1.0.
    • 'lam_2.0' : sigma [nbcoeff(1)] is 1.0, lamda [nbcoeff(2)] is 2.0, and the well depth [nbcoeff(3)] is 1.0.
Coulombic interactions
    It is possible to combine the square well potential with point charges. Simply assign the point charges to the atoms as you see fit.
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Send comments to: Marcus G. Martin
Last updated: September 07, 2005