AMBER Archive (2009)

Subject: Re: [AMBER] Increase Temperature to 550 K

From: case (
Date: Thu Nov 12 2009 - 06:55:18 CST

On Thu, Nov 12, 2009, FyD wrote:
> So what would you answer to the work of V. Daggett ?
> 498 K = 225 C

You can read Prof. Daggett's papers to find out, although the explanation
is probably not in every paper. She is not directly comparing her
simulation to an experiment carried out at 498K, but rather is using high
temperature simulations (with special, artificial, conditions to keep the
density of water the same as at room temperature) to speed up dynamical
processes. There is a long discussion and set of tests to support the
argument that the pathways of unfolding are not qualitatively affected by
such a temperature change.

This (broadly speaking) would be Daggett's answer to Carlos' question, "what
do you want to learn"? We don't know what your answer is; and, of course, it
may not be necessary for us to know that.


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