Barostat sym - Revision history

https://turbogap.fi/wiki/index.php?action=history&feed=atom&title=Barostat_sym Barostat sym - Revision history 2026-04-27T11:56:56Z Revision history for this page on the wiki MediaWiki 1.34.2 https://turbogap.fi/wiki/index.php?title=Barostat_sym&diff=227&oldid=prev Miguel Caro at 18:24, 8 August 2021 2021-08-08T18:24:58Z

<p></p> <table class="diff diff-contentalign-left" 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: #222; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 18:24, 8 August 2021</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l20" >Line 20:</td> <td colspan="2" class="diff-lineno">Line 20:</td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; 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>| <code>"iso"</code> or <code>"diag"</code></div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; 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>| <code>"iso"</code> or <code>"diag"</code></div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; 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>| <code>"iso"</code></div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; 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>| <code>"iso"</code></div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; 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>| [[MD options]], <code>[[barostat]]</code>, <code>[[p_beg]]</code>, <code>[[p_end]]</code>, <code>[[tau_p]]</code>, <code>[[gamma_p]]</code>, <code>[[thermostat]]</code>, <code>[[<del class="diffchange diffchange-inline">rescale_box</del>]]</code></div></td><td class='diff-marker'>+</td><td style="color: #222; 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>| [[MD options]], <code>[[barostat]]</code>, <code>[[p_beg]]</code>, <code>[[p_end]]</code>, <code>[[tau_p]]</code>, <code>[[gamma_p]]</code>, <code>[[thermostat]]</code>, <code>[[<ins class="diffchange diffchange-inline">scale_box</ins>]]</code></div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; 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>|}</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; 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>|}</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; 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;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; 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;"></td></tr> </table>

Miguel Caro https://turbogap.fi/wiki/index.php?title=Barostat_sym&diff=196&oldid=prev Miguel Caro at 09:45, 30 July 2021 2021-07-30T09:45:40Z

<p></p> <table class="diff diff-contentalign-left" 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: #222; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 09:45, 30 July 2021</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l18" >Line 18:</td> <td colspan="2" class="diff-lineno">Line 18:</td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; 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>| Optional</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; 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>| Optional</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; 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>| String</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; 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>| String</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; 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>| <code>"iso"</code> or <code>diag</code></div></td><td class='diff-marker'>+</td><td style="color: #222; 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>| <code>"iso"</code> or <code><ins class="diffchange diffchange-inline">"</ins>diag<ins class="diffchange diffchange-inline">"</ins></code></div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; 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>| <code>"iso"</code></div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; 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>| <code>"iso"</code></div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; 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>| [[MD options]], <code>[[barostat]]</code>, <code>[[p_beg]]</code>, <code>[[p_end]]</code>, <code>[[tau_p]]</code>, <code>[[gamma_p]]</code>, <code>[[thermostat]]</code>, <code>[[rescale_box]]</code></div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; 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>| [[MD options]], <code>[[barostat]]</code>, <code>[[p_beg]]</code>, <code>[[p_end]]</code>, <code>[[tau_p]]</code>, <code>[[gamma_p]]</code>, <code>[[thermostat]]</code>, <code>[[rescale_box]]</code></div></td></tr> </table>

Miguel Caro https://turbogap.fi/wiki/index.php?title=Barostat_sym&diff=195&oldid=prev Miguel Caro: Created page with "<code>barostat_sym</code> determines which degrees of freedom of the simulation box are allowed to change during barostating. Currently, the accepted options are: # <code..." 2021-07-30T08:55:12Z

<p>Created page with "<code><a href="/wiki/index.php/Barostat_sym" title="Barostat sym">barostat_sym</a></code> determines which degrees of freedom of the simulation box are allowed to change during barostating. Currently, the accepted options are: # <code..."</p> <p><b>New page</b></p><div><code>[[barostat_sym]]</code> determines which degrees of freedom of the simulation box are allowed to change during barostating. Currently, the accepted options are:<br /> <br /> # <code>"iso"</code> for isotropic deformation of the simulation box, where the transformation of the lattice vectors is done according to <math>\textbf{v}' = [[1+t, 0, 0], [0, 1+t, 0], [0, 0, 1+t]] \textbf{v} </math>;<br /> # <code>"diag"</code> for deformation of the simulation box, where the diagonal elements of the transformation matrix are allowed to differ: <math>\textbf{v}' = [[1+t_{xx}, 0, 0], [0, 1+t_{yy}, 0], [0, 0, 1+t_{zz}]] \textbf{v} </math>.<br /> <br /> The specific details of how the transformation matrix elements are chosen may depend on the chosen [[barostat]].<br /> <br /> === Summary ===<br /> <br /> {| class="wikitable"<br /> |+ Summary for <code>barostat_sym</code> keyword<br /> ! style="text-align:left;"| Required/optional<br /> ! style="text-align:left;"| Type<br /> ! style="text-align:left;"| Accepted values<br /> ! style="text-align:left;"| Default<br /> ! style="text-align:left;"| See also<br /> |-<br /> | Optional<br /> | String<br /> | <code>"iso"</code> or <code>diag</code><br /> | <code>"iso"</code><br /> | [[MD options]], <code>[[barostat]]</code>, <code>[[p_beg]]</code>, <code>[[p_end]]</code>, <code>[[tau_p]]</code>, <code>[[gamma_p]]</code>, <code>[[thermostat]]</code>, <code>[[rescale_box]]</code><br /> |}<br /> <br /> === Example ===<br /> <br /> [[barostat]] = "berendsen"<br /> [[barostat_sym]] = "iso"<br /> [[p_beg]] = 10. # in bar<br /> [[p_end]] = 10. # in bar<br /> [[tau_p]] = 100. # in fs<br /> [[gamma_p]] = 10. # in units of the inverse compressibility of water</div>

Miguel Caro