[gmx-users] transport properties

[oguz gurbulak]

Dear K. Chae,
 
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 .
 
Thanks in advance for your helps. 
 
Best regards,

--- On Tue, 4/28/09, kyungchan chae <ckcumaa at umich.edu> wrote:


From: kyungchan chae <ckcumaa at umich.edu>
Subject: RE: [gmx-users] transport properties
To: "'Discussion list for GROMACS users'" <gmx-users at gromacs.org>
Date: Tuesday, April 28, 2009, 9:52 AM








Once you have correlation results then xmgrace software can do the integration.
 
Regards
 
 

From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of oguz gurbulak
Sent: Tuesday, April 28, 2009 10:25 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] transport properties
 




Dear All, 
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 ? Could you suggest some software  to integrate  the VAC function ? 
Thanks in advance for your helps. 
Best regards,
 
 
 
 
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