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 <[email protected]> wrote: From: kyungchan chae <[email protected]> Subject: RE: [gmx-users] transport properties To: "'Discussion list for GROMACS users'" <[email protected]> Date: Tuesday, April 28, 2009, 9:52 AM Once you have correlation results then xmgrace software can do the integration. Regards From: [email protected] [mailto:[email protected]] On Behalf Of oguz gurbulak Sent: Tuesday, April 28, 2009 10:25 AM To: [email protected] 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, -----Inline Attachment Follows----- _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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