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<div align="center"> <font size="5"> <b><font face="Arial, Helvetica, sans-serif"><a name="top"></a>MCCCS
Towhee (Galassi and Tildesley 1994)</font></b> </font> </div>
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<td width="697" valign="top"> <b>Overview</b>
<ul>
This section covers the Galassi and Tildesly 1994 (Gala1994) force field as it is implemented into
the towhee_ff_Gala1994 file in the ForceFields directory. This force field was
designed to reproduce the vapor-liquid coexistence curves of N<sub>2</sub>, F<sub>2</sub>,
and Cl<sub>2</sub>.
Note that this is a Lennard-Jones force field that uses Lorentz-Berthelot mixing rules so it is
easily combined with other force fields.
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 Gala1994</b>
<ul>
What I term Gala1994 is described in the following paper.
<ul>
<li><a href="../references.html#galassi_tildesley_1994">Galassi and Tildesley 1994</a></li>
</ul>
</ul>
<b>Gala1994 in Towhee</b>
<ul>
The official force field name for Galassi and Tildesley 1994 in Towhee is 'Gala1994'. Here I list all of
the atom names for use in the towhee_input file, along with a brief description. I created these
atom names in order to work with the molecule assembler.
Please note that the capitalization and spacing pattern is important
and must be followed exactly as listed here.
<ul>
<li><b>'Cl'</b> : Chlorine bonded to another Chlorine in Cl<sub>2</sub></li>
<li><b>'F'</b> : Fluorine bonded to another Fluorine in F<sub>2</sub></li>
<li><b>'N'</b> : Nitrogen bonded to another nitrogen in N<sub>2</sub></li>
</ul>
</ul>
<b>Coulombic interactions</b>
<ul>
This force field does not assign any coulombic interactions to the atoms.
The 'bond increment' method of <b>charge_assignment</b> is implemented for this forcefield,
but it just assigns zero charge to all of the atoms.
Please see the <a href="../inpstyle/inpstyle_2.html">inpstyle 2</a> documentation for
further information on enabling this option. Otherwise, you are welcome to manually set the charges. Here I
list the charges that are assigned by the 'bond increment' method.
<ul>
<li><b>'Cl'</b> 0.0</li>
<li><b>'F'</b> 0.0</li>
<li><b>'N'</b> 0.0</li>
</ul>
</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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