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<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Hi Eric<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">I suggest to increase the cutoff from 150 to 300 Ry and to decrease EPS_DEFAULT to 1.0E-12 and EPS_SCF to 1.0E-7. Use IOLEVEL medium and check if the accuracy of the electron count at
the end of the first SCF iteration is at least 1.0E-7 (if it converges?). Check for warnings about close contacts. You can force a check for short interatomic distances with
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/PRINT/INTERATOMIC_DISTANCES.html#CHECK_INTERATOMIC_DISTANCES">
this keyword</a> if your system has more than 2000 atoms. I suggest to perform an initial structure relaxation using the RUN_TYPE GEO_OPT.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of Eric Ledieu <eric.ledieu.science@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Thursday, 12 May 2022 at 20:29<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:16959] Re: hydrogen shooting out randomly<o:p></o:p></span></p>
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right, that is rather bare. I am running AIMD with the following script. <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">On Thursday, May 12, 2022 at 11:55:19 AM UTC-5 Marcella Iannuzzi wrote:<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear Eric <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">the information you provide are not sufficient to understand what is going wrong in the simulation<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">cp2k can run MM with the amber force field<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Regards<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt">
Marcella<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">On Thursday, May 12, 2022 at 6:10:26 PM UTC+2
<span class="MsoHyperlink">eric.ledi...@gmail.com</span> wrote:<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear CP2K community<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I am seeing some odd behavior with the hydrogen on a couple of molecules. I think it is something to do with periodic boundary interactions, and I was wondering if there was a way to minimize initial positions.
I don't have classical MD parameters ready, as I am running it AIMD, but I can assign GAFF values and run it a round through amber minimization I guess, but I don't know if CP2K can take amber output. Any guidance would be much appreciated. <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">With best wishes<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Eric<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><img border="0" id="_x0000_i1025" src="https://groups.google.com/group/cp2k/attach/5bf4fab969e3a/Screen%20Shot%202022-05-12%20at%2010.56.06%20AM.png?part=0.1&view=1"><o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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