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<title>MCCCS Towhee (Cui1998)</title>
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<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>
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<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>
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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 -->May 02, 2006<!-- #EndDate -->
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