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<title>MCCCS Towhee (Capabilities)</title>
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<div align="center"> <font size="5"> <b><font face="Arial, Helvetica, sans-serif"><a name="top"></a>MCCCS Towhee (Capabilities)</font></b></font></div>
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<b>Summary</b>
<ul>
Towhee is a Monte Carlo molecular simulation code that was designed for computing phase equilibria, but is suited for other tasks as well. This
documentation contains a list of the current capabilities of the Towhee code.
</ul>
<p></p>
<dt><b>Ensembles</b>
<ul>
<li>
Canonical (NVT) [<a href="references.html#metropolis_et_al_1953">Metropolis <i>et al.</i> 1953</a>]
</li>
<li>
Isobaric-isothermal (NpT) [<a href="references.html#mcdonald_1972">McDonald 1972</a>]
</li>
<li>
Grand Canonical (uVT) [<a href="references.html#rowley_et_al_1975">Rowley <i>et al.</i> 1975</a>]
</li>
<li>
Gibbs (both NVT and NpT) [<a href="references.html#panagiotopoulos_1987">Panagiotopoulos 1987</a>,
<a href="references.html#panagiotopoulos_et_al_1988">Panagiotopoulos <i>et al.</i> 1988</a>]
</li>
</ul>
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<dt><a name="force_fields"><b>Force Fields</b></a>
<ul>
<dt>12-6 plus 12-10 H-bond
<ul>
<li><a href="forcefields/weiner1984.html">Weiner <i>et al.</i> 1984</a></li>
<li><a href="forcefields/weiner1986.html">Weiner <i>et al.</i> 1986</a></li>
<li><a href="forcefields/dick1994.html">Dick and Ritchie 1994</a></li>
</ul>
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<dt>12-6 plus solvation
<ul>
<li><a href="forcefields/c19eef1.html">Charmm19 EEF1</a></li>
<li><a href="forcefields/c19sasa.html">Charmm19 SASA</a></li>
</ul>
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<dt>12-9-6
<ul>
<li><a href="forcefields/fris2003.html">Frischknecht and Curro 2003</a></li>
</ul>
</dt>
<dt>9-6
<ul>
<li><a href="forcefields/compass.html">COMPASS Version 1</a></li>
<li><a href="forcefields/qmff_viii.html">QMFF-VIII</a></li>
</ul>
</dt>
<dt>Buffered 14-7
<ul>
<li><a href="forcefields/mmff94.html">MMFF94</a></li>
</ul>
</dt>
<dt>Double Exponential
<ul>
<li><a href="forcefields/mcy1976.html">MCY 1976</a> water</li>
</ul>
</dt>
<dt>Embedded Atom Method
<ul>
<li><a href="forcefields/ackl2004.html">Ackland <i>et al.</i> 2004</a> Fe and P</li>
<li><a href="forcefields/hoyt2003.html">Hoyt <i>et al.</i> 2003</a> Cu and Pb</li>
<li><a href="forcefields/mend2003.html">Mendelev <i>et al</i> 2003</a> Fe</li>
</ul>
</dt>
<dt>Exponential-12-6
<ul>
<li><a href="forcefields/catlow_faux.html">Catlow and Faux</a> </li>
</ul>
</dt>
<dt>Exponential-6
<ul>
<li><a href="forcefields/kfvbvs.html">Kramer Farragher van Beest van Santen</a> (also known as BKS)</li>
<li><a href="forcefields/mm2.html">MM2</a></li>
</ul>
</dt>
<dt>Gordon n-6
<ul>
<li><a href="forcefields/gordon.html">Gordon</a></li>
</ul>
</dt>
<dt>Hard 2580 Multistep or Repulsive 2580 Multistep
<ul>
<li><a href="forcefields/cui2002.html">Cui and Elliott 2002</a></li>
</ul>
</dt>
<dt>Hard Sphere or Repulsive Sphere
<ul>
<li><a href="forcefields/hardsphere.html">Hard Sphere</a></li>
</ul>
</dt>
<dt>Lennard-Jones
<ul>
<li><a href="forcefields/alavi2005.html">Alavi <i>et al.</i> H<sub>2</sub></a></li>
<li><a href="forcefields/amber_param96.html">Amber param96</a></li>
<li><a href="forcefields/aqvist.html">Aqvist 1990</a> cations</li>
<li><a href="forcefields/charmm22.html">Charmm22</a></li>
<li><a href="forcefields/charmm22fe.html">Charmm22fe</a></li> supplementary parameters for fluoroethanes in CHARMM22
<li><a href="forcefields/charmm27.html">Charmm27</a></li>
<li><a href="forcefields/charmm27x.html">Charmm27x</a> some supplementary parameters for CHARMM27</li>
<li><a href="forcefields/c27rigid.html">Charmm27 rigid water</a></li>
<li><a href="forcefields/clayff.html">ClayFF</a></li>
<li><a href="forcefields/coon1987.html">Coon <i>et al.</i> 1987</a> O<sub>2</sub> and N<sub>2</sub></li>
<li><a href="forcefields/cui1998.html">Cui <i>et al.</i> 1998</a> perfluorinated alkane models</li>
<li><a href="forcefields/dacnisua.html">DACNIS United Atom</a></li>
<li><a href="forcefields/dreiding.html">DREIDING</a></li>
<li><a href="forcefields/dubb2004.html">Dubbeldam <i>et al.</i></a> alkanes and zeolites</li>
<li><a href="forcefields/epm.html">EPM</a> family of CO<sub>2</sub> models</li>
<li><a href="forcefields/gala1994.html">Galassi and Tildesly 1994</a> diatomic gasses</li>
<li><a href="forcefields/gromos43a1.html">Gromos 43A1</a></li>
<li><a href="forcefields/jaramillo.html">Jaramillo <i>et al.</i> 2001</a> Hydrofluorocarbons</li>
<li><a href="forcefields/last1993.html">Lastoskie <i>et al.</i> 1993</a> N<sub>2</sub></li>
<li><a href="forcefields/ljium.html">Lennard-Jones beads</a></li>
<li><a href="forcefields/lgm.html">Lybrand Ghosh McCammon 1985</a> anions</li>
<li><a href="forcefields/morrow2002.html">Morrow and Maginn 2002</a> ionic liquids</li>
<li><a href="forcefields/nerdv1.html">NERD United Atom (Version 1)</a></li>
<li><a href="forcefields/nerdv2.html">NERD United Atom (Version 2)</a></li>
<li><a href="forcefields/nerdv3.html">NERD United Atom (Version 3)</a></li>
<li><a href="forcefields/oplsaa.html">OPLS-aa</a> </li>
<li><a href="forcefields/oplsua.html">OPLS-ua</a> </li>
<li><a href="forcefields/opls1996.html">OPLS-1996</a> </li>
<li><a href="forcefields/opls2001.html">OPLS-2001</a> </li>
<li><a href="forcefields/pana1989.html">Panagiotopoulos 1989</a> noble gasses</li>
<li><a href="forcefields/potter1997.html">Potter <i>et al.</i> 1997</a> fluoromethanes</li>
<li><a href="forcefields/richar1995.html">Richards <i>et al.</i> 1995</a> N<sub>2</sub> and O<sub>2</sub> in zeolite Li-X</li>
<li><a href="forcefields/shah2004.html">Shah and Maginn 2004</a> ionic liquids</li>
<li><a href="forcefields/shukla1987.html">Shukla 1987</a> gasses</li>
<li><a href="forcefields/sks.html">SKS n-alkanes</a></li>
<li><a href="forcefields/smith1994.html">Smith and Dang 1994</a> NaCl</li>
<li><a href="forcefields/smmkmain.html">SMMK (main text) alkanes</a></li>
<li><a href="forcefields/smmknaip.html">SMMK (note added in proof) alkanes</a></li>
<li><a href="forcefields/spce.html">SPC-E water</a></li>
<li><a href="forcefields/sum2003.html">Sum <i>et al.</i> 2003</a></li>
<li><a href="forcefields/tele1987.html">Teleman <i>et al.</i> 1987 water</a></li>
<li><a href="forcefields/tip3p.html">TIP3P water</a></li>
<li><a href="forcefields/tip4p.html">TIP4P water</a></li>
<li><a href="forcefields/tip5p.html">TIP5P water</a></li>
<li><a href="forcefields/trappeeh.html">TraPPE Explicit Hydrogen</a></li>
<li><a href="forcefields/trappeua.html">TraPPE United Atom</a></li>
<li><a href="forcefields/trappeuaf.html">TraPPE United Atom flexible bonds</a></li>
<li><a href="forcefields/walt2001.html">Walther <i>et al.</i> 2001</a> carbon nanotubes and water</li>
</ul>
</dt>
<dt>Multiwell
<ul>
<li><a href="forcefields/elli2002.html">Elliott 2002 <i>n</i>-alkanes and benzene</a></li>
</ul>
</dt>
<dt>Stillinger-Weber
<ul>
<li><a href="forcefields/ding1986.html">Ding and Anderson 1986</a> Ge</li>
<li><a href="forcefields/stil1985.html">Stillinger and Weber 1985</a> Si</li>
<li><a href="forcefields/vink2001.html">Vink <i>et al.</i> 2001</a> Si</li>
</ul>
</dt>
<dt>Square Well or Repulsive Well
<ul>
<li><a href="forcefields/squarewell.html">SquareWell</a></li>
<li><a href="forcefields/vega1992.html">Vega <i>et al.</i> 1992</a></li>
</ul>
</dt>
<dt>Tabulated Pair
<ul>
<li>No forcefield files currently available for this potential.
</ul>
</dt>
<dt>UFF 12-6
<ul>
<li><a href="forcefields/uff.html">Universal Force Field (UFF)</a></li>
</ul>
</dt>
<dt>Other (works with multiple classical_potential values)
<ul>
<li><a href="forcefields/mgmstereo.html">MGM Stereochem enforcer</a> </li>
</ul>
</dt>
</ul>
</dt>
<p></p>
<dt><b>Monte Carlo Moves</b>
<ul>
<li>Isotropic volume change by scaling the center-of-mass of all molecules in the simulation box
(<a href="references.html#mcdonald_1972">McDonald 1972</a>)
</li>
<li>Non-isotropic adjustment of the unit cell vectors.</li>
<li>Rotational-bias interbox molecule transfer (<a href="references.html#cracknell_et_al_1990">Cracknell <i>et al.</i> 1990</a>)</li>
<li><a href="algorithm/cbmc.html">Coupled-decoupled configurational-bias</a> interbox molecule transfer</li>
<li><a href="algorithm/cbmc.html">Coupled-decoupled configurational-bias</a> intrabox molecule transfer</li>
<li><a href="algorithm/cbmc.html">Coupled-decoupled configurational-bias</a> molecule creation or deletion (grand canonical)</li>
<li>Aggregation-volume-bias move number 1 (<a href="references.html#chen_siepmann_2000">Chen and Siepmann 2000</a>)</li>
<li>Aggregation-volume-bias move number 2 (<a href="references.html#chen_siepmann_2001">Chen and Siepmann 2001</a>)</li>
<li>Aggregation-volume-bias move number 3 (<a href="references.html#chen_siepmann_2001">Chen and Siepmann 2001</a>)</li>
<li><a href="algorithm/cbmc.html">Coupled-decoupled configurational-bias</a> regrowth for linear, branched and cyclic molecules</li>
<li>Fixed endpoint <a href="algorithm/cbmc.html">Coupled-decoupled configurational-bias</a> regrowth of interior segments along a polypeptide
backbone.
</li>
<li>Pivot of one portion of a molecule about a torsional axis. (first used by <a href="references.html#lal_1969">Lal 1969</a>)</li>
<li>Concerted rotation of a portion of the molecule backbone (<a href="references.html#dodd_et_al_1993">Dodd <i>et al.</i> 1993</a>)</li>
<li>Translations of an entire slab of molecules</li>
<li>Translations of an entire cylinder of molecules</li>
<li>Translation of a single atom in a molecule</li>
<li>Translation of an entire molecule (<a href="references.html#metropolis_et_al_1953">Metropolis <i>et al.</i> 1953</a>)</li>
<li>Rotation about the center-of-mass</li>
</ul>
</dt>
<p> </p>
<a href="index.html">Return to the main towhee web page</a> </td>
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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>
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<i>Last updated:</i> <!-- #BeginDate format:Am1 -->August 09, 2011<!-- #EndDate -->
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