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<div align="center"> <font size="5"> <b><font face="Arial, Helvetica, sans-serif"><a name="top"></a>MCCCS
Towhee (Shukla 1987)</font></b> </font> </div>
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<td width="697" valign="top"> <b>Overview</b>
<ul>
This section covers the Shukla 1987 (Shukla1987) force field as it is implemented into
the towhee_ff_Shukla1987 file in the ForceFields directory. This force field was
designed for multicomponent fluid mixtures of light gasses.
Note that this is a Lennard-Jones force field that uses the 'Shukla' mixing rules.
However, it can also be used with any of the normal Lennard-Jones mixing rules.
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.
</ul>
<b>References for Shukla1987</b>
<ul>
This forcefield is described in the following paper.
<ul>
<li><a href="../references.html#shukla_1987">Shukla 1987</a></li>
</ul>
</ul>
<b>Shukla 1987 in Towhee</b>
<ul>
The official force field name for Shukla 1987 in Towhee is 'Shukla1987'. Here is the list
of atom names for use in the towhee_input file, along with a brief description.
Please note that the capitalization and spacing pattern is important
and must be followed exactly as listed here.
<ul>
<li><b>'Ar'</b> : argon</li>
<li><b>'Kr'</b> : krypton</li>
<li><b>'Xe'</b> : xenon</li>
<li><b>'CH4'</b> : methane</li>
<li><b>'N2'</b> : nitrogen dimer</li>
</ul>
</ul>
<b>Coulombic interactions</b>
<ul>
This force field does not include Coulombic interactions.
</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 -->April 18, 2006<!-- #EndDate -->
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