AMBER Archive (2009)

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

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Thu Nov 12 2009 - 08:22:08 CST

Dave is right of course, and the only reason we need to know what you want
to learn is to respond to your question "is this trustworthy?". I can't try
to answer that without knowing what it is you are deciding to trust.

On Thu, Nov 12, 2009 at 7:55 AM, case <case_at_biomaps.rutgers.edu> wrote:

> 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.
>
> ...dac
>
>
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