[AMBER] How dose ptraj calculate diffusion

From: Alan <bl1bl2bl3bl4.sina.com>
Date: Mon, 15 Oct 2012 19:56:51 +0800

Amber experts,
     I'm calculating diffusion coefficient of water. Ptraj has a command
which can do it. It gives a diagram from which the diffusion coefficient
could be fit. It doesn't seem like ptraj uses the formula lim <[r(
t)-r(0)]^2>/6t. So I want to know more about the algorithm ptraj uses.
     Thank you.

AMBER mailing list
Received on Mon Oct 15 2012 - 05:00:04 PDT
Custom Search