[gmx-users] transport properties

[kyungchan chae]

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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