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.
Alan
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Received on Mon Oct 15 2012 - 05:00:04 PDT
