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<p class=MsoNormal style='text-autospace:none'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>>> I wonder if the drift
velocity has been removed from calculating the <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>>> temperature for a
non-equilibrium MD in which a directional movement for <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>>> a group exists due to
external force applied.<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>> Yes it is. Please check the
source code in src/mdlib/update.c<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:10.0pt'>Thanks, David. <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:10.0pt'>Then how can I get the
temperature profile as the function of time? In my simulation, the first group as
mobile phase is driven by external force, the second is fixed as stationary
phase. I have turned off the COM removal. Both the log file and g_energy give temperatures
(about 320 K) obviously higher than one (300 K) I set. I guess it is due to the
drift velocity. Is there a good way to get the temperature profile which is
corrected by removing drift velocity?<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Zhongqiao</span></font><o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
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