AMBER Archive (2009)

Subject: [AMBER] transport properties

From: oguz gurbulak (
Date: Tue Apr 28 2009 - 09:11:05 CDT

Dear All,
I'm trying to calculate self diffusion coefficent 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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