<html> <head> <title>MCCCS Towhee (Cui1998)</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 (Cui <i>et al.</i> 1998)</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 Cui <i>et al.</i> 1998 (Cui1998) force field as it is implemented into the towhee_ff_Cui1998 file in the ForceFields directory. This force field contains two different parameterizations designed for vapor-liquid properties of perfluorinated linear alkanes. Note that this is a Lennard-Jones force field that uses the 'Lorentz-Berthelot' 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 Cui <i>et al.</i> 1998</b> <ul> This forcefield is described in a single paper. <ul> <li><a href="../references.html#cui_et_al_1998">Cui <i>et al.</i> 1998</a></li> </ul> </ul> <b>Typos and comments for Cui <i>et al.</i> 1998</b> <ul> <li>The T version of this force field was parameterized for use with an 11.5 Angstrom cutoff and analytical tail corrections.</li> <li>The M version of this force field was parameterized for use with a 14 Angstrom cutoff without any shifting or tail corrections.</li> </ul> <b>Cui <i>et al.</i> 1998 in Towhee</b> <ul> The official force field name for Cui <i>et al.</i> 1998 in Towhee is 'Cui1998'. Here is the list of atom names for use in the towhee_input file, along with a brief description. These names correspond to those used in their paper and I follow their convention that the two different parameterizations are labeled T and M for the version of the Tennessee group, and the version of the Minnesota group, respectively. Please note that the capitalization and spacing pattern is important and must be followed exactly as listed here. <ul> <li><b>'CF3(M)'</b> : a united-atom of carbon and three fluorines that is centered on the carbon: Minnesota version.</li> <li><b>'CF2(M)'</b> : a united-atom of carbon and two fluorines that is centered on the carbon: Minnesota version.</li> <li><b>'CF3(T)'</b> : a united-atom of carbon and three fluorines that is centered on the carbon: Tennessee version.</li> <li><b>'CF2(T)'</b> : a united-atom of carbon and two fluorines that is centered on the carbon: Tennessee version.</li> </ul> </ul> <b>Coulombic interactions</b> <ul> They did not use any partial charges with this forcefield. </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 -->May 02, 2006<!-- #EndDate --> </font> <br> </body> </html>