On Mon, Apr 02, 2012, setyanto md wrote:
>
> I am still didn't get with your comment "*None of the Amber force fields
> have been calibrated or tested for such calculations*."
>
> According your comment, I can use either ff10 or ff03, is it right ? I just
> to make sure that my simulation was have good parameterization.
The Amber developers have not tested either of these force fields for use
with proteins in organic liquids. You can check the literature to see if
others have carried out such simulations, and what kind of results they
obtained. In all events, you should proceed with caution. That does not
mean, "don't do this"; it means that you should not assume that you have a
"good parameterization" when you move away from water at ambient conditions.
....dac
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Received on Mon Apr 02 2012 - 05:30:04 PDT
