Dear all,
I want to calculate translational diffusion coefficients of water around 3.5
$B"r(B distance of oxygen atoms of one solute molecule(
such as one saccharide) and of water in bulk.
I guess that I can calculate it using the diffusion command of Ptraj with
Amber8.
But I don$B!G(Bt know how to pick up water molecules around arbitrary distance
from a solute molecule .
Can I do it within Amber program ?
Does anyone give me any suggestions ?
Thanks
Atsutoshi
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Received on Sun Sep 24 2006 - 06:07:24 PDT
