<html> <head> <title>MCCCS Towhee (Shukla1987)</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 (Shukla 1987)</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 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> <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>