<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-7">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Aptos;
panose-1:2 11 0 4 2 2 2 2 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
font-size:12.0pt;
font-family:"Aptos",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:10.0pt;
mso-ligatures:none;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 72.0pt 72.0pt 72.0pt;}
div.WordSection1
{page:WordSection1;}
--></style>
</head>
<body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word">
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Dear K.AK.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">You can set SCCS parameters alpha und gamma independently in CP2K. If you do not want to differentiate between alpha and gamma and just set the sum of the values then
you can use any combination of alpha and gamma values giving the desired sum. The solvation free energy is invariant to this, but not its components cavitation and repulsion energy.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Best<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<div id="mail-editor-reference-message-container">
<div>
<div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt">
<b><span style="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of K.AK <koshima02@gmail.com><br>
<b>Date: </b>Sunday, 26 May 2024 at 05:47<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:20237] SCCS parameter<o:p></o:p></span></p>
</div>
<p class="MsoNormal" style="margin-left:36.0pt">Dear cp2k experts,</p>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt">I simulated the optimization of MOF structure with periodic condition boundary impletended SCCS implicit solvation model.</p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt">In SCCS model. the sum of cavity energy and repulsion energy are required to calculate the solvation free energy.<br>
<br>
In many reports, the sum of α and γ parameters is given.</p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt">But, in cp2k option, only alpha or gamma parameters can be set.</p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt">Tentatively, the sum of α and γ is introduced for the value of α, and gamma is calculated as zero. Please tell me how I should actually set the value of α and gamma.</p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
</div>
<div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt">Best regards, </p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt">K.AK.</p>
</div>
</div>
<p class="MsoNormal" style="margin-left:36.0pt">-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to
<a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/e4bbd4ee-01fa-486a-bd31-d770989916ecn%40googlegroups.com?utm_medium=email&utm_source=footer">
https://groups.google.com/d/msgid/cp2k/e4bbd4ee-01fa-486a-bd31-d770989916ecn%40googlegroups.com</a>.</p>
</div>
</div>
</div>
</body>
</html>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827AF3FD7F9B6E767CDCEF8F4F02%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827AF3FD7F9B6E767CDCEF8F4F02%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />