Re: [AMBER] Diffusion coefficient

From: case <>
Date: Mon, 7 Mar 2011 07:58:38 -0500

On Fri, Mar 04, 2011, Chih-Ying Lin wrote:
> I calculated the diffusion coefficient for lysozyme and get ~4x1e-6 (cm2/s)
> But, the experimental data is around 1x1e-6 (cm2/s).
> How could I explain for this discrepency?

What water model did you use? Calculations using TIP3P waters will always
diffuse much more quickly than they should, because the viscosity of the water
model is too low.


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Received on Mon Mar 07 2011 - 05:00:15 PST
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