Re: [AMBER] large deviation on entropy value using ambertools1.5

From: Jason Swails <jason.swails.gmail.com>
Date: Tue, 29 May 2012 06:42:48 -0700

On May 28, 2012, at 11:52 PM, "Cao Yang" <muxiachuixue.163.com> wrote:

> Hello Bill,
>
> I got the same problem . When I use AmberTools1.5(with .bugfix27), the Std. Dev. is very high. Dose AmberTool12 help in this case?

Yes. I still have to look into why AmberTools 1.5 has such poor standard deviation estimates for the binding entropy. (indeed, there is a lot I need to look into). However, AmberTools 12 handles statistics in a more reliable way, and I've already verified that this problem is fixed in that version.

Thanks!
Jason 

--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue May 29 2012 - 07:00:04 PDT
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