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<title>MCCCS Towhee (DACNIS United Atom)</title>
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<div align="center"> <font size="5"> <b><font face="Arial, Helvetica, sans-serif"><a name="top"></a>MCCCS
Towhee (DACNIS United Atom)</font></b> </font> </div>
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<td width="697" valign="top"> <b>Overview</b>
<ul>
This section covers the DACNIS United Atom force field as it is implemented into
the towhee_ff_DACNIS-UA file in the ForceFields directory. All of the Towhee atom types for the DACNIS United Atom force
field are listed, along with a short description of their meanings. DACNIS-UA is a
little force field I created for performing some simulations of methane and ethane
adsorption in silicalite using a cut-and-shift potential. This was useful as the
main application of the force field was computing the transport of methane through
silicalite using the dual control volume grand canoical molecular dynamics code Ladera.
Note that DACNIS United Atom is a Lennard-Jones (12-6) force field and can only be combined with
other Lennard-Jones (12-6) force fields.
I welcome feedback on how this implementation compares with other programs (assuming anyone else
has ever bothered to implement this force field).
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<b>References for DACNIS-UA</b>
<ul>
The literature reference for DACNIS-UA is
<ul>
<li><a href="../references.html#martin_et_al_2001">Martin <i>et al.</i> 2001</a></li>
</ul>
</ul>
<b>DACNIS-UA in Towhee</b>
<ul>
The official force field name for DACNIS United Atom in Towhee is 'DACNIS-UA'. Here I list all of
the DACNIS atom names for use in the towhee_input file, along with a brief description. I created these
atom names in order to work with the molecule assembler. DACNIS-UA is a united atom force field which lumps
atoms together. There are only three different groups at the moment. Note that the Ozeo group is designed
for a fixed conformation of silicalite so it has no bonded interactions.
Please note that the capitalization and spacing pattern is important
and must be followed exactly as listed here.
<ul>
<li><b>'CH4sp3'</b> : methane</li>
<li><b>'CH3sp3'</b> : sp<sup>3</sup> non-aromatic carbon bonded to three hydrogens and one heavy atom</li>
<li><b>'Ozeo'</b> : oxygen groups in silicalite.</li>
</ul>
</ul>
<b>Coulombic interactions</b>
<ul>
There are currently no coulombic interactions in the DACNIS-UA force field.
</ul>
<b>Improper torsions</b>
<ul>
DACNIS-UA does not utilize improper torsions.
</ul>
<b>Proteins</b>
<ul>
DACNIS-UA does not have all of the groups needed for protein simulations.
</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 -->September 07, 2005<!-- #EndDate -->
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