http://www.sklogwiki.org/SklogWiki/index.php?action=history&feed=atom&title=RESPA 2026-04-08T07:38:27Z Revision history for this page on the wiki MediaWiki 1.41.0 http://www.sklogwiki.org/SklogWiki/index.php?title=RESPA&diff=10455&oldid=prev 2010-07-27T14:26:36Z

<p>Slight tidy</p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 16:26, 27 July 2010</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Line 1:</td> <td colspan="2" class="diff-lineno">Line 1:</td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">This means the </del>''reversible reference system propagator algorithm'', <del style="font-weight: bold; text-decoration: none;">a well known </del>multiple  </div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>''<ins style="font-weight: bold; text-decoration: none;">'RESPA''' (</ins>reversible reference system propagator algorithm<ins style="font-weight: bold; text-decoration: none;">) &lt;ref&gt;[http://dx.doi.org/10.1063/1.460004 Mark E. Tuckerman, Bruce J. Berne, and Angelo Rossi "Molecular dynamics algorithm for multiple time scales: Systems with disparate masses" J. Chem. Phys. </ins>''<ins style="font-weight: bold; text-decoration: none;">'94''' 1465 (1990)]&lt;/ref&gt;</ins></div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>[[time step]] method.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">&lt;ref&gt;[http://dx.doi.org/10.1063/1.463137    M. Tuckerman</ins>, <ins style="font-weight: bold; text-decoration: none;">B. J. Berne and G. J. Martyna "Reversible multiple time scale molecular dynamics", Journal of Chemical Physics '''97''' pp. 1990-2001 (1992)]&lt;/ref&gt; is </ins>multiple  </div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> </div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>[[time step]] method <ins style="font-weight: bold; text-decoration: none;">for [[molecular dynamics]] simulations</ins>.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== References ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== References ==</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">*[http:</del>/<del style="font-weight: bold; text-decoration: none;">/dx.doi.org/10.1063/1.460004 Mark E. Tuckerman, Bruce J. Berne, and Angelo Rossi "Molecular dynamics algorithm for multiple time scales: Systems with disparate masses" J. Chem. Phys. '''94''' 1465 (1990)]</del></div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">&lt;references</ins>/<ins style="font-weight: bold; text-decoration: none;">&gt;</ins></div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">*[http://dx.doi.org/10.1063/1.463137    M. Tuckerman, B. J. Berne and G. J. Martyna "Reversible multiple time scale molecular dynamics", Journal of Chemical Physics </del>'''<del style="font-weight: bold; text-decoration: none;">97</del>''' <del style="font-weight: bold; text-decoration: none;">pp. 1990-2001 (1992)]</del></div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>'''<ins style="font-weight: bold; text-decoration: none;">Related reading</ins>'''</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*[http://dx.doi.org/10.1063/1.472005  Steven J. Stuart, Ruhong Zhou, and B. J. Berne &quot;Molecular dynamics with multiple time scales: The selection of efficient reference system propagators&quot; Stuart, S., Zhou, R., and Berne, B., J. Chem. Phys. &#039;&#039;&#039;105&#039;&#039;&#039; 1426 (1996)]</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*[http://dx.doi.org/10.1063/1.472005  Steven J. Stuart, Ruhong Zhou, and B. J. Berne &quot;Molecular dynamics with multiple time scales: The selection of efficient reference system propagators&quot; Stuart, S., Zhou, R., and Berne, B., J. Chem. Phys. &#039;&#039;&#039;105&#039;&#039;&#039; 1426 (1996)]</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*[http://dx.doi.org/10.1063/1.471067 Piero Procacci and Massimo Marchi &quot;Taming the Ewald sum in molecular dynamics simulations of solvated proteins via a multiple time step algorithm&quot; Procacci, P., and Marchi, M., J. Chem. Phys. &#039;&#039;&#039;104&#039;&#039;&#039; 3003 (1996)]</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*[http://dx.doi.org/10.1063/1.471067 Piero Procacci and Massimo Marchi &quot;Taming the Ewald sum in molecular dynamics simulations of solvated proteins via a multiple time step algorithm&quot; Procacci, P., and Marchi, M., J. Chem. Phys. &#039;&#039;&#039;104&#039;&#039;&#039; 3003 (1996)]</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[category:molecular dynamics]]</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[category:molecular dynamics]]</div></td></tr> </table>

Carl McBride http://www.sklogwiki.org/SklogWiki/index.php?title=RESPA&diff=5202&oldid=prev 2007-12-12T17:43:23Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 19:43, 12 December 2007</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Line 1:</td> <td colspan="2" class="diff-lineno">Line 1:</td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>This means the ''reversible reference system propagator algorithm'', a well known multiple time step method.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>This means the ''reversible reference system propagator algorithm'', a well known multiple  </div></td></tr> <tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">[[</ins>time step<ins style="font-weight: bold; text-decoration: none;">]] </ins>method.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== References ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== References ==</div></td></tr> </table>

77.99.43.51 http://www.sklogwiki.org/SklogWiki/index.php?title=RESPA&diff=5199&oldid=prev 2007-12-12T12:13:06Z

<p><span dir="auto"><span class="autocomment">References</span></span></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 14:13, 12 December 2007</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l5">Line 5:</td> <td colspan="2" class="diff-lineno">Line 5:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*[http://dx.doi.org/10.1063/1.463137    M. Tuckerman, B. J. Berne and G. J. Martyna &quot;Reversible multiple time scale molecular dynamics&quot;, Journal of Chemical Physics &#039;&#039;&#039;97&#039;&#039;&#039; pp. 1990-2001 (1992)]</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*[http://dx.doi.org/10.1063/1.463137    M. Tuckerman, B. J. Berne and G. J. Martyna &quot;Reversible multiple time scale molecular dynamics&quot;, Journal of Chemical Physics &#039;&#039;&#039;97&#039;&#039;&#039; pp. 1990-2001 (1992)]</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*[http://dx.doi.org/10.1063/1.472005  Steven J. Stuart, Ruhong Zhou, and B. J. Berne &quot;Molecular dynamics with multiple time scales: The selection of efficient reference system propagators&quot; Stuart, S., Zhou, R., and Berne, B., J. Chem. Phys. &#039;&#039;&#039;105&#039;&#039;&#039; 1426 (1996)]</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*[http://dx.doi.org/10.1063/1.472005  Steven J. Stuart, Ruhong Zhou, and B. J. Berne &quot;Molecular dynamics with multiple time scales: The selection of efficient reference system propagators&quot; Stuart, S., Zhou, R., and Berne, B., J. Chem. Phys. &#039;&#039;&#039;105&#039;&#039;&#039; 1426 (1996)]</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* <del style="font-weight: bold; text-decoration: none;">  </del>Procacci, P., and Marchi, M., J. Chem. Phys. '''104''' 3003 (1996)</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>*<ins style="font-weight: bold; text-decoration: none;">[http://dx.doi.org/10.1063/1.471067 Piero Procacci and Massimo Marchi "Taming the Ewald sum in molecular dynamics simulations of solvated proteins via a multiple time step algorithm" </ins>Procacci, P., and Marchi, M., J. Chem. Phys. '''104''' 3003 (1996)<ins style="font-weight: bold; text-decoration: none;">]</ins></div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[category:molecular dynamics]]</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[category:molecular dynamics]]</div></td></tr> </table>

Dduque http://www.sklogwiki.org/SklogWiki/index.php?title=RESPA&diff=5197&oldid=prev 2007-12-12T12:08:53Z

<p>Added category</p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 14:08, 12 December 2007</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l6">Line 6:</td> <td colspan="2" class="diff-lineno">Line 6:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*[http://dx.doi.org/10.1063/1.472005  Steven J. Stuart, Ruhong Zhou, and B. J. Berne &quot;Molecular dynamics with multiple time scales: The selection of efficient reference system propagators&quot; Stuart, S., Zhou, R., and Berne, B., J. Chem. Phys. &#039;&#039;&#039;105&#039;&#039;&#039; 1426 (1996)]</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*[http://dx.doi.org/10.1063/1.472005  Steven J. Stuart, Ruhong Zhou, and B. J. Berne &quot;Molecular dynamics with multiple time scales: The selection of efficient reference system propagators&quot; Stuart, S., Zhou, R., and Berne, B., J. Chem. Phys. &#039;&#039;&#039;105&#039;&#039;&#039; 1426 (1996)]</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*    Procacci, P., and Marchi, M., J. Chem. Phys. &#039;&#039;&#039;104&#039;&#039;&#039; 3003 (1996)</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*    Procacci, P., and Marchi, M., J. Chem. Phys. &#039;&#039;&#039;104&#039;&#039;&#039; 3003 (1996)</div></td></tr> <tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">[[category:molecular dynamics]]</ins></div></td></tr> </table>

Dduque http://www.sklogwiki.org/SklogWiki/index.php?title=RESPA&diff=5196&oldid=prev 2007-12-12T12:08:24Z

<p>New page: This means the &#039;&#039;reversible reference system propagator algorithm&#039;&#039;, a well known multiple time step method. == References == *[http://dx.doi.org/10.1063/1.460004 Mark E. Tuckerman, Bruce...</p> <p><b>New page</b></p><div>This means the &#039;&#039;reversible reference system propagator algorithm&#039;&#039;, a well known multiple time step method.<br /> <br /> == References ==<br /> *[http://dx.doi.org/10.1063/1.460004 Mark E. Tuckerman, Bruce J. Berne, and Angelo Rossi &quot;Molecular dynamics algorithm for multiple time scales: Systems with disparate masses&quot; J. Chem. Phys. &#039;&#039;&#039;94&#039;&#039;&#039; 1465 (1990)]<br /> *[http://dx.doi.org/10.1063/1.463137 M. Tuckerman, B. J. Berne and G. J. Martyna &quot;Reversible multiple time scale molecular dynamics&quot;, Journal of Chemical Physics &#039;&#039;&#039;97&#039;&#039;&#039; pp. 1990-2001 (1992)]<br /> *[http://dx.doi.org/10.1063/1.472005 Steven J. Stuart, Ruhong Zhou, and B. J. Berne &quot;Molecular dynamics with multiple time scales: The selection of efficient reference system propagators&quot; Stuart, S., Zhou, R., and Berne, B., J. Chem. Phys. &#039;&#039;&#039;105&#039;&#039;&#039; 1426 (1996)]<br /> * Procacci, P., and Marchi, M., J. Chem. Phys. &#039;&#039;&#039;104&#039;&#039;&#039; 3003 (1996)</div>

Dduque