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<div align="center"> <font size="5"> <b><font face="Arial, Helvetica, sans-serif"><a name="top"></a>MCCCS
Towhee (TIP3P)</font></b> </font> </div>
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<td width="697" valign="top"> <b>Overview</b>
<ul>
This section covers the TIP3P force field for water as it is implemented into the towhee_ff_TIP3P 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. This is perhaps the most popular water
potential of all time and several other force fields use similar parameterizations. TIP3P is a rigid
water model that has a Lennard-Jones site on the Oxygen and bare charge sites on the Hydrogens.
The Jorgensen group has also parameterized two other water models that utilize additional interaction sites.
Please see the <a href="tip4p.html">TIP4P</a>and <a href="tip5p.html">TIP5P</a> web pages for more information
about those water models. This water model is suitable for use with any Lennard-Jones forcefield, but is
especially well suited for the OPLS family of potentials. Please see the <a href="oplsua.html">OPLS-ua</a>,
<a href="oplsaa.html">OPLS-aa</a>, and <a href="opls2001.html">OPLS-2001</a> web pages for more information.
Any discrepencies (especially typos) from the published force field values are the sole responsibility of
<a href="mailto:marcus_martin@users.sourceforge.net">Marcus Martin</a>, and I welcome feedback on how this
implementation compares with other programs.
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<b>References for TIP3P</b>
<ul>
TIP3P was originally published in the following paper
<ul>
<li><a href="../references.html#jorgensen_et_al_1983">Jorgensen <i>et al.</i> 1983</a></li>
</ul>
</ul>
<b>TIP3P in Towhee</b>
<ul>
The official force field name for TIP3P in Towhee is 'TIP3P'. Here
I list all of the atom names for use in the towhee_input file,
along with a brief description taken from the literature.
Please note that the capitalization and spacing pattern is important and must be
followed exactly as listed here.
<ul>
<li><b>'H'</b> : hydrogen in water</li>
<li><b>'O'</b> : oxygen in water</li>
</ul>
</ul>
<b>Coulombic interactions</b>
<ul>
TIP3P uses atom-centered point charges to represent the electrostatic interactions.
The 'bond increment' method for assigning charges is implemented for this force field.
Please see the <a href="../inpstyle/inpstyle_2.html">inpstyle 2</a> documentation for
further information on enabling this option.
Here I list the bond increments for the atom names listed above. The value of the bond increment is added
to the first atom listed and subtracted from the second atom listed.
<ul>
<li><font color="green">H</font> - <font color="green">O</font>: 0.417</li>
</ul>
</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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