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<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Once you have correlation results then xmgrace software can do
the integration.<o:p></o:p></span></p>
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color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Regards<o:p></o:p></span></p>
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color:#1F497D'><o:p> </o:p></span></p>
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<p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span></b><span
style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> gmx-users-bounces@gromacs.org
[mailto:gmx-users-bounces@gromacs.org] <b>On Behalf Of </b>oguz gurbulak<br>
<b>Sent:</b> Tuesday, April 28, 2009 10:25 AM<br>
<b>To:</b> gmx-users@gromacs.org<br>
<b>Subject:</b> [gmx-users] transport properties<o:p></o:p></span></p>
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<p class=MsoNormal style='margin-bottom:10.0pt;text-align:justify;text-justify:
inter-ideograph'>Dear All, <o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:10.0pt;text-align:justify;text-justify:
inter-ideograph'>I'm trying to calculate self diffusion coefficient from
velocity auto-correlation (VAC) functions using Green-Kubo relation in figure
I attached to the mail. I couldn’t solve how to integrate the velocity
auto-correlation (VAC) functions to get Diffusion coefficient. Could you
please give me some information about this issue ? <span style='color:#111111'>Could
you suggest some software to integrate the VAC function ?</span> <o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:10.0pt;text-align:justify;text-justify:
inter-ideograph'>Thanks in advance for your helps. <o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:10.0pt;text-align:justify;text-justify:
inter-ideograph'>Best regards,<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:10.0pt;text-align:justify;text-justify:
inter-ideograph'> <o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:10.0pt;text-align:justify;text-justify:
inter-ideograph'> <o:p></o:p></p>
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