[gmx-users] transport properties

[oguz gurbulak]

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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