AMBER Archive (2009)
Subject: [AMBER] transport properties
From: oguz gurbulak (gurbulakoguz_at_yahoo.com)
Date: Tue Apr 28 2009 - 09:11:05 CDT
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.
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