<div dir="ltr">Hi Matthias!<div><br></div><div>Thank you for your reply. I use <span style="color: rgb(31, 73, 125); font-family: Calibri, sans-serif; font-size: 14.6667px;">intramolecular interactions and core shell model according to a paper(</span><font color="#1f497d" face="Calibri, sans-serif"><span style="font-size: 14.6667px;">J. Phys. Chem. B 2005, 109, 4965-4968</span></font><span style="color: rgb(31, 73, 125); font-family: Calibri, sans-serif; font-size: 14.6667px;">), though they did not use CP2K. This is the link of the paper: </span><font color="#1f497d" face="Calibri, sans-serif"><span style="font-size: 14.6667px;">http://pubs.acs.org/doi/abs/10.1021/jp048748h</span></font></div><div><span style="color: rgb(31, 73, 125); font-family: Calibri, sans-serif; font-size: 14.6667px;">I did not find any warning in manuals and I am not sure whether it is impossible to use intramolecular interactions involving core-shell model. Can you tell me where the information is?</span></div><div><span style="color: rgb(31, 73, 125); font-family: Calibri, sans-serif; font-size: 14.6667px;">I am very glad if you could give me some other advices. Because I would use QM/MM in my subsequent simulations, CP2K is still my first choice.</span></div><div><span style="color: rgb(31, 73, 125); font-family: Calibri, sans-serif; font-size: 14.6667px;"><br></span></div><div><span style="color: rgb(31, 73, 125); font-family: Calibri, sans-serif; font-size: 14.6667px;">Thank you very much. I hope we can have more discussions.</span></div><div><span style="color: rgb(31, 73, 125); font-family: Calibri, sans-serif; font-size: 14.6667px;"><br></span></div><div><span style="color: rgb(31, 73, 125); font-family: Calibri, sans-serif; font-size: 14.6667px;">Best wishes.</span></div><div><span style="color: rgb(31, 73, 125); font-family: Calibri, sans-serif; font-size: 14.6667px;"> </span><br></div><div><span style="color: rgb(31, 73, 125); font-family: Calibri, sans-serif; font-size: 14.6667px;"> </span><br></div><div><br>在 2017年12月15日星期五 UTC+8上午12:42:54，Matthias Krack写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Hi zuoheng199247</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">If I am not mistaken, bonded (intramolecular) interactions involving core-shell atoms are not considered/implemented in CP2K. MD might run, but with wrong forces
obviously as shown by the GEO_OPT runs. So your MD runs are presumably not OK, too.</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Best regards</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Matthias</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="D_WPDMJoAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> [mailto:<a href="javascript:" target="_blank" gdf-obfuscated-mailto="D_WPDMJoAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>]
<b>On Behalf Of </b><a href="javascript:" target="_blank" gdf-obfuscated-mailto="D_WPDMJoAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">zuoh...@gmail.com</a><br>
<b>Sent:</b> 14 December 2017 14:52<br>
<b>To:</b> cp2k<br>
<b>Subject:</b> [CP2K:9803] Problems of shell model and optimization</span></p>
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<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black">Dear friends,</span></p>
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<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black"> </span></p>
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<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black">I have a problem when I use core-shell model with bond potential to do cell(geometry) optimization at the same time. I choose classical force field. In FORCE_EVAL
/ MM / FORCEFIELD, I set some buckingham potential and morse potential bond and hamonic bend parameters.</span></p>
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<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black"> </span></p>
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<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black">When I only use bond potential and optimization without core-shell model, or only use core-shell model and bond potential to do MD simulations, all of them are
OK. When I use the three modules at the same time, the computation will interrupt after some steps, though the CPU is still occupied and don't have any error or warning in output files.</span></p>
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<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black"> </span></p>
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<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black">The following table is more clear. The input files are given as three attach files.</span></p>
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<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black"> </span></p>
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<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black">I want to use core-shell model with classical force field to do energy minimization. I don't know how to fix this problem even though I have study FORCE_EVAL
/ MM / FORCEFIELD section in CP2K 4.1 manual. I am confused understand why the MD simulation is OK with shell model but optimization is not OK.</span></p>
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<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black">I hope to receive your reply. Thank you very much.</span></p>
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<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black"> </span></p>
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<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black">Best regards,</span></p>
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