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<div><span style="color: rgb(49, 53, 59); line-height: 22.4px;"><font face="Times New Roman" size="2" style="font-size: 16px;">Hello everyone,</font></span></div><div><span style="color: rgb(49, 53, 59); font-family: Verdana, 'Microsoft Yahei', SimSun, sans-serif; line-height: 22.4px;"><font size="2" style="font-size: 16px;"><br></font></span></div><div><font><font style="background-color: rgb(255, 255, 255);" color="#242424" face="Times New Roman"><span style="font-size: 16px; line-height: 22.4px;"> I am trying to set CV for my Metadynamics. </span><span style="font-size: 16px; line-height: 22.4px;"> I have questions: I need to set two CVs for COORDINATION. </span><span style="font-size: 16px;">However, the problems I encountered.</span><span style="font-size: 16px; line-height: 22.4px;"> </span></font><font color="#242424" face="Times New Roman" style="font-size: 16px;"><span style="line-height: 26px;">In definition, it is the exact same atom. One is multiple oxygen atoms of water molecules bonded to aluminum, and the other is multiple oxygen atoms of mineral surfaces bonded to aluminum, and both bond lengths are close to each other. So, how should I set up the CV to distinguish between these two types of coordination oxygen. My initial setup is as follows, which I personally think is probably incorrect. </span></font></font><font color="#242424" face="Times New Roman"><span style="font-size: 16px; line-height: 26px;">Also, I'd like to know if </span></font><span style="line-height: 22.4px;">R_0</span><font color="#242424" face="Times New Roman"><span style="font-size: 16px; line-height: 26px;"> is the average bond length of aluminum to multiple ligands of oxygen?</span></font></div><div><font color="#242424" face="Times New Roman"><span style="line-height: 26px;"><br></span></font></div><div><p class="MsoNormal"><span lang="EN-US"><font face="Times New Roman" size="2" style="font-size: 16px;"> </font></span><span style="line-height: 1.6;">&COLVAR</span></p>
<p class="MsoNormal"><span lang="EN-US">
&COORDINATION<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">
KINDS_FROM Al<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">
KINDS_TO O<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">
R_0 [angstrom] 2.59<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">
NN 8<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">
ND 14<o:p></o:p></span></p>
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&END COORDINATION<o:p></o:p></span></p>
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&END COLVAR<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US">
&COLVAR<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">
&COORDINATION<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">
KINDS_FROM Al<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">
KINDS_TO O<o:p></o:p></span></p>
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R_0 [angstrom] 2.48<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">
NN 8<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">
ND 14<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">
&END COORDINATION<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US"><span style="line-height: 22.4px;"> </span><span style="line-height: 22.4px;">&END COLVAR</span></span></p></div><div><span style="color: rgb(49, 53, 59); line-height: 22.4px;"><font face="Times New Roman" size="2" style="font-size: 16px;"> With my best regards,</font></span></div><div><span style="color: rgb(49, 53, 59); line-height: 22.4px;"><font face="Times New Roman" size="2" style="font-size: 16px;"> Zhaoqin</font></span></div><div><span style="color: rgb(49, 53, 59); line-height: 22.4px;"><font face="Times New Roman" size="2" style="font-size: 16px;"><br></font></span></div>
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