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.
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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