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<p class=MsoNormal><span lang=EN-US>Hi all,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> I want to simulate a
water/solid interface, like water on a HOPG surface. I have some questions in
construction of the system:<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> The system have a two-layer graphite
surface (in the bottom of the box) , a 3 nm thickness of water layer on it, and
a vacuum region on the water.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>Questions:<o:p></o:p></span></p>
<p class=MsoListParagraph style='margin-left:18.0pt;text-indent:-18.0pt;
mso-list:l0 level1 lfo2'><![if !supportLists]><span lang=EN-US><span
style='mso-list:Ignore'>1)<span style='font:7.0pt "Times New Roman"'>
</span></span></span><![endif]><span lang=EN-US>I have to freeze the two-layer graphite
surface, NVT ensemble is better to use than NPT. Am I right?<o:p></o:p></span></p>
<p class=MsoListParagraph style='margin-left:18.0pt;text-indent:-18.0pt;
mso-list:l0 level1 lfo2'><![if !supportLists]><span lang=EN-US><span
style='mso-list:Ignore'>2)<span style='font:7.0pt "Times New Roman"'>
</span></span></span><![endif]><span lang=EN-US>Should I remove the com motion when
I put a protein into the water, because of the frozen groups ?<o:p></o:p></span></p>
<p class=MsoListParagraph style='margin-left:18.0pt;text-indent:-18.0pt;
mso-list:l0 level1 lfo2'><![if !supportLists]><span lang=EN-US><span
style='mso-list:Ignore'>3)<span style='font:7.0pt "Times New Roman"'>
</span></span></span><![endif]><span lang=EN-US>I set the minimal distance
between the graphite and the edge of box to 0.5 nm (half of the cutoff), but I found
some water slipped out of the interface just from the box edge. Does anyone
have suggestions to do such a system? I think if I set the distance less than
0.5nm, the water maybe not slip out. Although the interface will interact with
itself for the unreasonable distance, it does not matter because it is just a frozen
group. May it is a stupid idea.<o:p></o:p></span></p>
<p class=MsoListParagraph style='margin-left:18.0pt;text-indent:0cm'><span
lang=EN-US><o:p> </o:p></span></p>
<p class=MsoListParagraph style='margin-left:18.0pt;text-indent:0cm'><span
lang=EN-US>Thank you<o:p></o:p></span></p>
<p class=MsoListParagraph style='margin-left:18.0pt;text-indent:0cm'><span
lang=EN-US><o:p> </o:p></span></p>
<p class=MsoListParagraph style='margin-left:18.0pt;text-indent:0cm'><span
lang=EN-US>Bo Zhou<o:p></o:p></span></p>
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