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<title>MCCCS Towhee (SMMK Note added in proof)</title>
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<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>
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<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.
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<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.
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<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>
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There are no coulombic interactions for this force field.
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<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 -->September 07, 2005<!-- #EndDate -->
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