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<p class="MsoNormal">Hello,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I would like to know if there are GROMACS use cases/inputs that simulate about 50 – 2K atoms.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Is there any benchmark hard coded in GROMACS that allows parametrization and test different problem sizes?
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The nonbonded-benchmark helps but I need something that executes all the typical GROMACS algorithms (PME, NxN computations, etc.). I need such a small case for a single-core simulator where I don’t have any threading facility.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The smallest case (ready to use) that I found up to now is called “villin” with 5K atoms.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thanks a lot, Guido.<o:p></o:p></p>
<p class="MsoNormal"><b><span style="font-size:10.0pt;color:#666666"><o:p> </o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:10.0pt;color:#666666">Mobile: +49 15904451229<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:10.0pt;color:#666666">Email: guido.giuntoli@huawei.com<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:10.0pt;color:#666666"><o:p> </o:p></span></b></p>
<p class="MsoNormal"><span style="color:#1F497D"><img width="70" height="71" id="Picture_x0020_1" src="cid:image003.png@01D75D56.2CA2DB00" alt="HW_POS_RBG_Vertical-300ppi"><b><o:p></o:p></b></span></p>
<p class="MsoNormal">HUAWEI TECHNOLOGIES Duesseldorf GmbH<br>
Hansaallee 205, 40549 Dusseldorf, Germany, <a href="http://www.huawei.com/"><b><span style="color:blue">www.huawei.com</span></b></a><br>
Registered Office: Düsseldorf, Register Court Düsseldorf, HRB 56063, <br>
Managing Director: Li Peng, Li Jian, Shi Yanli<b><span style="font-size:8.0pt;font-family:"Arial",sans-serif;color:gray"><o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="DE">Sitz der Gesellschaft: Düsseldorf, Amtsgericht Düsseldorf, HRB 56063,
<br>
Geschäftsführer: Li Peng, Li Jian, Shi Yanli<o:p></o:p></span></p>
<p class="MsoNormal"><b><span lang="EN-GB" style="font-size:9.0pt">-----------------------------------------------------------------------------------------------</span></b><span style="color:#1F497D"><o:p></o:p></span></p>
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