https://snicdocs.nsc.liu.se/w/index.php?title=MD/CHARMM_course_at_HPC2N_(4_May_2017)&feed=atom&action=history
MD/CHARMM course at HPC2N (4 May 2017) - Revision history
2024-03-28T13:58:27Z
Revision history for this page on the wiki
MediaWiki 1.31.10
https://snicdocs.nsc.liu.se/w/index.php?title=MD/CHARMM_course_at_HPC2N_(4_May_2017)&diff=7351&oldid=prev
Torben Rasmussen (NSC) at 08:33, 28 February 2020
2020-02-28T08:33:26Z
<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 08:33, 28 February 2020</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'> </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>{{training event info</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>{{training event info</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>|description=Computational Chemistry - MD/CHARMM course in Umeå</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>|description=Computational Chemistry - MD/CHARMM course in Umeå</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>|fields=High performance computing; <del class="diffchange diffchange-inline">Charmm</del>; Molecular dynamics</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>|fields=High performance computing; <ins class="diffchange diffchange-inline">CHARMM</ins>; Molecular dynamics</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>|event type=Course</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>|event type=Course</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>|location=Umeå</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>|location=Umeå</div></td></tr>
</table>
Torben Rasmussen (NSC)
https://snicdocs.nsc.liu.se/w/index.php?title=MD/CHARMM_course_at_HPC2N_(4_May_2017)&diff=7325&oldid=prev
Torben Rasmussen (NSC) at 08:16, 28 February 2020
2020-02-28T08:16:30Z
<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 08:16, 28 February 2020</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'> </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>{{training event info</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>{{training event info</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>|description=Computational Chemistry - MD/CHARMM course in Umeå</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>|description=Computational Chemistry - MD/CHARMM course in Umeå</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>|fields=High performance computing<del class="diffchange diffchange-inline">, charmm, </del>Molecular dynamics</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>|fields=High performance computing<ins class="diffchange diffchange-inline">; Charmm; </ins>Molecular dynamics</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>|event type=Course</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>|event type=Course</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>|location=Umeå</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>|location=Umeå</div></td></tr>
</table>
Torben Rasmussen (NSC)
https://snicdocs.nsc.liu.se/w/index.php?title=MD/CHARMM_course_at_HPC2N_(4_May_2017)&diff=6734&oldid=prev
Birgitte Brydsoe (HPC2N): Created page with "{{training event info |description=Computational Chemistry - MD/CHARMM course in Umeå |fields=High performance computing, charmm, Molecular dynamics |event type=Course |location..."
2017-03-20T14:09:06Z
<p>Created page with "{{training event info |description=Computational Chemistry - MD/CHARMM course in Umeå |fields=High performance computing, charmm, Molecular dynamics |event type=Course |location..."</p>
<p><b>New page</b></p><div>{{training event info<br />
|description=Computational Chemistry - MD/CHARMM course in Umeå<br />
|fields=High performance computing, charmm, Molecular dynamics<br />
|event type=Course<br />
|location=Umeå<br />
|start date=2017-05-04<br />
|end date=2017-05-04<br />
}}<br />
<br />
== Course overview ==<br />
This one day course is an introduction to Computational Chemistry and MD Simulations, with half of the time dedicated to running CHARMM at HPC2N.<br />
There will be a hands-on. <br />
<br />
== Topics ==<br />
* Short intro to HPC2N, running a batch job<br />
* Basics on Molecular Dynamics simulations<br />
** Force Field<br />
** Ensembles<br />
** Beyond classical MD simulations: Accelerated MD, Umbrella Sampling, Coarse Graining, Alchemical method<br />
* Using CHARMM at HPC2N <br />
** Setting up a simulation<br />
** Minimization<br />
** Solvation & Equilibration<br />
** Production run<br />
** Some analysis tools<br />
<br />
Participations is free. Lunch and coffee will be provided. <br />
<br />
== Course web page and registration ==<br />
For more information and registration refer to the <br />
[https://www.hpc2n.umu.se/events/courses/md-simulations-spring2017 Course webpage]</div>
Birgitte Brydsoe (HPC2N)