<html> <head> <title>MCCCS Towhee (SMMK Note added in proof)</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 (SMMK Note added in proof)</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 Siepmann-Martin-Mundy-Klein (SMMK) force field for branched alkanes as it is implemented into the towhee_ff_SMMKnaip file in the ForceFields directory. All of the Towhee atom types for this force field are listed, along with a short description of their meanings. SMMKnaip uses a 'Lennard-Jones' classical_potential and the 'Lorentz-Berthelot' classical_mixrule. The SMMKnaip force field was originally used with a 14.0 Angstrom cutoff and tail corrections. The SMMKnaip forcefield is an improvement upon the <a href="smmkmain.html">SMMK Main</a> force field whose parameters were listed in the main text of the same paper. SMMKnaip was a predecessor of the <a href="trappeua.html">TraPPE-UA</a> force field. Any discrepencies (especially typos) 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. </ul> <b>References for SMMK Note added in proof</b> <ul> The parameters and detailed results for the SMMK Note added in proof force field are found in the note added in proof of the following paper. <ul> <li><a href="../references.html#siepmann_et_al_1997">Siepmann <i>et al.</i> 1997</a></li> </ul> The angle and torsion terms for this force field are taken from the following paper. <ul> <li><a href="../references.html#mundy_et_al_1996">Mundy <i>et al.</i> 1996</li> </ul> Note that unlike the <a href="smmkmain.html">SMMK Main</a> implementation, this forcefield uses rigid bond lengths. </ul> <b>SMMK Note added in proof in Towhee</b> <ul> The official force field name for SMMK Note added in proof in Towhee is 'SMMKnaip'. Here I list all of the 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>'CH3'</b> methyl group (C plus 3 bonded H as a united-atom).</li> <li><b>'CH2'</b> methylene group (C plus 2 bonded H as a united-atom).</li> <li><b>'CH'</b> methine group (C plus 1 bonded H as a united-atom).</li> </ul> </ul> <b>Coulombic interactions</b> <ul> There are no coulombic interactions for this force field. </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 -->September 07, 2005<!-- #EndDate --> </font> <br> </body> </html>