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<div align="center"> <font size="5"> <b><font face="Arial, Helvetica, sans-serif"><a name="top"></a>MCCCS
Towhee (Cui and Elliott 2002)</font></b> </font> </div>
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<td width="697" valign="top"> <b>Overview</b>
<ul>
This section covers Cui and Elliott 2002 parameters as they are implemented into the towhee_ff_Cui2002
file in the ForceFields directory. This force field contains parameters for linear alkanes and uses the
'Hard 2580 Multistep' force field. It is designed for use with the Lorentz-Berthelot mixing rule.
I would like to acknowledge J. Richard Elliott for providing useful guidance about implementing this force
field. Any discrepencies (especially types) 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.
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<b>References for Cui and Elliott 2002</b>
<ul>
<li><a href="../references.html#cui_elliott_2002">Cui and Elliott 2002</a></li>
</ul>
<b>Cui and Elliott 2002 in Towhee</b>
<ul>
The official force field name for Cui and Elliott 2002 in Towhee is 'Cui2002'. Here is a list of all
atom names currently in use for 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>'CH3'</b> : united-atom CH<sub>3</sub> group in an <i>n</i>-alkane</li>
<li><b>'CH2'</b> : united-atom CH<sub>2</sub> group in an <i>n</i>-alkane</li>
</ul>
</ul>
<b>Coulombic interactions</b>
<ul>
This force field does not utilize 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 -->December 03, 2005<!-- #EndDate -->
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