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<div align="center"> <font size="5"> <b><font face="Arial, Helvetica, sans-serif"><a name="top"></a>MCCCS
Towhee (Smith and Dang 1994)</font></b> </font> </div>
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<td width="697" valign="top"> <b>Overview</b>
<ul>
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 <a href="spce.html">SPC/E</a> 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.
</ul>
<b>References for Smith and Dang 1994</b>
<ul>
<ul>
<li><a href="../references.html#smith_dang_1994">Smith and Dang 1994</a></li>
</ul>
</ul>
<b>Smith and Dang 1994 in Towhee</b>
<ul>
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.
<ul>
<li><b>'Na'</b> : sodium ion with a +1 charge.</li>
<li><b>'Cl'</b> : chloride ion with a -1 charge.</li>
</ul>
</ul>
<b>Coulombic interactions</b>
<ul>
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 <a href="../inpstyle/inpstyle_2.html">inpstyle 2</a> 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.
</ul>
<a href="../towhee_capabilities.html">Return to the Towhee Capabilities web page</a>
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<i><font size="2">Send comments to:</font></i> <font size="2">
<a href="mailto:marcus_martin@users.sourceforge.net">Marcus G. Martin</a><br>
<i>Last updated:</i>
<!-- #BeginDate format:Am1 -->September 07, 2005<!-- #EndDate -->
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