<html>
<head>
<title>MCCCS Towhee (Pana1989)</title>
</head>
<body bgcolor="#FFFFFF" text="#000000">
<table width="675" border="0" cellspacing="0" cellpadding="0" height="590">
<tr>
<td colspan="2" height="29">
<div align="center"> <font size="5"> <b><font face="Arial, Helvetica, sans-serif"><a name="top"></a>MCCCS
Towhee (Panagiotopoulos 1989)</font></b> </font> </div>
</td>
</tr>
<A href="http://sourceforge.net">
<IMG src="http://sourceforge.net/sflogo.php?group_id=87039&type=5" width="210" height="62" border="0"
alt="SourceForge.net Logo" align="right"/>
</A>
<tr>
<td width="18" height="371" valign="top">
<p> </p>
<p> </p>
</td>
<td width="697" valign="top"> <b>Overview</b>
<ul>
This section covers the Panagiotopoulos 1989 (Pana1989) force field as it is implemented into
the towhee_ff_Pana1989 file in the ForceFields directory. This force field was
designed for vapor-liquid coexistence of Noble gasses.
Note that this is a Lennard-Jones force field that ended up using an explicit mixing rule between certain
(but not all) pairs of atoms. The 'Shukla' mixing rule will reproduce the cross terms they used for
Argon-Krypton. 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 Pana1989</b>
<ul>
This forcefield is described in the following paper.
<ul>
<li><a href="../references.html#panagiotopoulos_1989">Panagiotopoulos 1989</a></li>
And the atomic polarizabilites are taken from Table D.3 of
<li><a href="../references.html#gray_gubbins_1984">Gray and Gubbins 1984</a></li>
</ul>
</ul>
<b>Pana1989 in Towhee</b>
<ul>
The official force field name for Panagiotopoulos 1989 in Towhee is 'Pana1989'. 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>'Ne'</b> : neon</li>
<li><b>'Ar'</b> : argon</li>
<li><b>'Kr'</b> : krypton</li>
<li><b>'Xe'</b> : xenon</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>
<p> </p>
</td>
</tr>
</table>
<hr width="715" align="left">
<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 -->
</font> <br>
</body>
</html>
