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MCCCS Towhee (Smith and Dang 1994)

 

 

Overview
    This section covers the Smith and Dang 1994 non-polarizable parameters for NaCl in SPC/E water as they are implemented into the towhee_ff_Smith1994 file in the ForceFields directory. All of the Towhee atom types for this force field are listed, along with a short description of their meanings. Note that this is a Lennard-Jones (12-6) force fields that use Geometric mixing rules and can only be combined with other Lennard-Jones (12-6) force fields. It was designed to be used in combination with the SPC/E water model. Any discrepencies (especially typos) from the published force field values are the sole responsibility of Marcus G. Martin, and I welcome feedback on how this implementation compares with other programs.
References for Smith and Dang 1994 Smith and Dang 1994 in Towhee
    The official force field name for Smith and Dang 1994 in Towhee is 'Smith1994'. Here I list all of the atom names for use in the towhee_input file, along with a brief description. The meanings should be quite obvious for this force field. Please note that the capitalization and spacing pattern is important and must be followed exactly as listed here.
    • 'Na' : sodium ion with a +1 charge.
    • 'Cl' : chloride ion with a -1 charge.
Coulombic interactions
    This force field uses atom-centered point charges to represent the electrostatic interactions. The 'bond increment' method for assigning charges is implemented for these molecules. Please see the inpstyle 2 documentation for further information on enabling this option. As there are no bonds this option will simply assign the default ionic charges of +1 to sodium and -1 to chloride.
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Send comments to: Marcus G. Martin
Last updated: September 07, 2005