<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Dear K. Chae,</DIV>
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<DIV>Thank you very much for your answer. I computed velocity auto-correlation (VAC) functions , but how can I integrate velocity auto-correlation (VAC) functions to get Diffusion coefficient using xmgrace software ? I have just used xmgrace to plot md result for analysis. And I have a limited information using xmgrace. Could you please explain the integration procedure in xmgrace ? I will be very grateful if you can help me to learn how to calculate Diffusion coefficient .</DIV>
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<DIV>Thanks in advance for your helps. </DIV>
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<P style="TEXT-JUSTIFY: inter-ideograph; TEXT-ALIGN: justify; MARGIN-BOTTOM: 10pt" class=MsoNormal>Best regards,</DIV>
<DIV><BR>--- On <B>Tue, 4/28/09, kyungchan chae <I><ckcumaa@umich.edu></I></B> wrote:<BR></DIV>
<BLOCKQUOTE style="BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT: 5px; MARGIN-LEFT: 5px"><BR>From: kyungchan chae <ckcumaa@umich.edu><BR>Subject: RE: [gmx-users] transport properties<BR>To: "'Discussion list for GROMACS users'" <gmx-users@gromacs.org><BR>Date: Tuesday, April 28, 2009, 9:52 AM<BR><BR>
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<P class=MsoNormal><SPAN style="FONT-FAMILY: 'Calibri', 'sans-serif'; COLOR: #1f497d; FONT-SIZE: 11pt">Once you have correlation results then xmgrace software can do the integration.</SPAN></DIV>
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<P class=MsoNormal><SPAN style="FONT-FAMILY: 'Calibri', 'sans-serif'; COLOR: #1f497d; FONT-SIZE: 11pt">Regards</SPAN></DIV>
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<P class=MsoNormal><B><SPAN style="FONT-FAMILY: 'Tahoma', 'sans-serif'; FONT-SIZE: 10pt">From:</SPAN></B><SPAN style="FONT-FAMILY: 'Tahoma', 'sans-serif'; FONT-SIZE: 10pt"> 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</SPAN></DIV></DIV>
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<P style="TEXT-JUSTIFY: inter-ideograph; TEXT-ALIGN: justify; MARGIN-BOTTOM: 10pt" class=MsoNormal>Dear All, </DIV>
<P style="TEXT-JUSTIFY: inter-ideograph; TEXT-ALIGN: justify; MARGIN-BOTTOM: 10pt" class=MsoNormal>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> </DIV>
<P style="TEXT-JUSTIFY: inter-ideograph; TEXT-ALIGN: justify; MARGIN-BOTTOM: 10pt" class=MsoNormal>Thanks in advance for your helps. </DIV>
<P style="TEXT-JUSTIFY: inter-ideograph; TEXT-ALIGN: justify; MARGIN-BOTTOM: 10pt" class=MsoNormal>Best regards,</DIV>
<P style="TEXT-JUSTIFY: inter-ideograph; TEXT-ALIGN: justify; MARGIN-BOTTOM: 10pt" class=MsoNormal> </DIV>
<P style="TEXT-JUSTIFY: inter-ideograph; TEXT-ALIGN: justify; MARGIN-BOTTOM: 10pt" class=MsoNormal> </DIV>
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