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<P class=MsoNormal
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size=3><SPAN lang=EN-US><FONT face="Times New Roman">Dear Mark and
Tom</FONT></SPAN><SPAN
style="FONT-FAMILY: 新細明體; mso-ascii-font-family: 'Times New Roman'; mso-hansi-font-family: 'Times New Roman'">：</SPAN></FONT></P>
<P class=MsoNormal
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size=3><SPAN lang=EN-US><FONT face="Times New Roman"><SPAN
style="mso-spacerun: yes"> </SPAN>Thanks for your answer. In
order to modify the term of temperature coupling group, I chose “system” in
place of “SOL” when using the genion function. So the temperature coupling in
.mdp file became</FONT></SPAN><SPAN
style="FONT-FAMILY: 新細明體; mso-ascii-font-family: 'Times New Roman'; mso-hansi-font-family: 'Times New Roman'">：</SPAN></FONT></P>
<P class=MsoNormal
style="TEXT-JUSTIFY: inter-ideograph; MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN
lang=EN-US><FONT face="Times New Roman" size=3>tc_grps<SPAN
style="mso-spacerun: yes"> </SPAN>=<SPAN
style="mso-spacerun: yes"> </SPAN>System</FONT></SPAN></P>
<P class=MsoNormal
style="TEXT-JUSTIFY: inter-ideograph; MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN
lang=EN-US><FONT face="Times New Roman" size=3>tau_t<SPAN
style="mso-spacerun: yes"> </SPAN>=<SPAN
style="mso-spacerun: yes"> </SPAN>0.1</FONT></SPAN></P>
<P class=MsoNormal
style="TEXT-JUSTIFY: inter-ideograph; MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN
lang=EN-US><FONT face="Times New Roman" size=3>ref_t<SPAN
style="mso-spacerun: yes"> </SPAN>=<SPAN
style="mso-spacerun: yes"> </SPAN>300</FONT></SPAN></P>
<P class=MsoNormal
style="TEXT-JUSTIFY: inter-ideograph; MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN
lang=EN-US><FONT face="Times New Roman" size=3>I changed the [moleculetype] with
the SOL number and add NA+ and CL- in .top file as I did before. Other procedure
and setting in the simulation are the same as I used before.</FONT></SPAN></P>
<P class=MsoNormal
style="TEXT-JUSTIFY: inter-ideograph; MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN
lang=EN-US><FONT size=3><FONT face="Times New Roman"><SPAN
style="mso-spacerun: yes"> </SPAN>There is not protein in my
simulation system. I can’t use “protein” and “non-protein” in tc_grps setting.
</FONT></FONT></SPAN></P>
<P class=MsoNormal
style="TEXT-JUSTIFY: inter-ideograph; MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN
lang=EN-US><FONT size=3><FONT face="Times New Roman"><SPAN
style="mso-spacerun: yes"> </SPAN>After 600 ps, the
Na<SUP>+</SUP> and Cl<SUP>-</SUP> do not move in the same direction obviously.
In fact, they move slowly and slightly. But I can’t observe that the two
different ions move in the opposite direction. Is anything inappropriate in my
temperature coupling setting?</FONT></FONT></SPAN></P>
<P class=MsoNormal
style="TEXT-JUSTIFY: inter-ideograph; MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN
lang=EN-US><FONT face="Times New Roman" size=3> </P>
<P class=MsoNormal
style="TEXT-JUSTIFY: inter-ideograph; MARGIN: 0cm 0cm 0pt; TEXT-INDENT: 18pt; TEXT-ALIGN: justify; mso-char-indent-count: 1.5"><FONT
size=3><FONT face="Times New Roman"><SPAN lang=EN-US>Can anyone give me some
clue on this? </SPAN><SPAN lang=EN-US style="mso-font-kerning: 0pt">I’ll
appreciate for any hints on this
question.</SPAN></FONT></FONT></P></FONT></SPAN></FONT></DIV></BODY></HTML>