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<title>MCCCS Towhee (Vega et al 1992)</title>
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<div align="center"> <font size="5"> <b><font face="Arial, Helvetica, sans-serif"><a name="top"></a>MCCCS
Towhee (Vega <i>et al.</i> 1992)</font></b> </font> </div>
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<p> </p>
<p> </p>
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<td width="697" valign="top"> <b>Overview</b>
<ul>
This section covers Vega <i>et al.</i> 1992 parameters as they are implemented into the towhee_ff_Vega1992
file in the ForceFields directory. This force field is simply a collection of Square Well parameters that
Vega <i>et al.</i> used in a vapor-liquid coexistence curve study. Suitable bonded parameters for this force
field have also been added into this implementation.
</ul>
<b>References for Vega 1992</b>
<ul>
<li><a href="../references.html#vega_et_al_1992">Vega <i>et al.</i> 1992</a></li>
</ul>
<b>Vega 1992 in Towhee</b>
<ul>
The official force field name for Vega <i>et al.</i> 1992 in Towhee is 'Vega1992'. Here is a list of all
Vega1992 atom names currently in use for the towhee_input file,
along with a brief description (although the meaning of the atom names should be obvious).
Please note that the capitalization and spacing pattern is important
and must be followed exactly as listed here.
<ul>
<li><b>'lam_1.25'</b> : sigma [nbcoeff(1)] is 1.0, lamda [nbcoeff(2)]
is 1.25, and the well depth [nbcoeff(3)] is 1.0.</li>
<li><b>'lam_1.375'</b> : sigma [nbcoeff(1)] is 1.0, lamda [nbcoeff(2)]
is 1.375, and the well depth [nbcoeff(3)] is 1.0.</li>
<li><b>'lam_1.5'</b> : sigma [nbcoeff(1)] is 1.0, lamda [nbcoeff(2)]
is 1.5, and the well depth [nbcoeff(3)] is 1.0.</li>
<li><b>'lam_1.75'</b> : sigma [nbcoeff(1)] is 1.0, lamda [nbcoeff(2)]
is 1.75, and the well depth [nbcoeff(3)] is 1.0.</li>
<li><b>'lam_2.0'</b> : sigma [nbcoeff(1)] is 1.0, lamda [nbcoeff(2)]
is 2.0, and the well depth [nbcoeff(3)] is 1.0.</li>
</ul>
</ul>
<b>Coulombic interactions</b>
<ul>
It is possible to combine the square well potential with point charges. Simply assign the point charges to the
atoms as you see fit.
</ul>
<a href="../towhee_capabilities.html">Return to the Towhee Capabilities web page</a>
<p> </p>
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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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