Re: [AMBER] Is error bar necessary for umbrella sampling?

From: Carlos Simmerling <>
Date: Mon, 13 Jan 2020 10:42:49 -0400

Error bars are not necessary unless you want to know how precise your
results might be. Otherwise you could have large uncertainties that you
cannot estimate. I expect that most journal reviewers would want them
included. Independent runs from different seeds are good, and in my opinion
runs from different initial structures can be better. Keep in mind that the
errors bars are a lower bound on the true uncertainty.

On Mon, Jan 13, 2020, 10:36 AM Qing Lv <> wrote:

> Dear All,
> I wonder if the error bars are necessary for umbrella sampling in PMF
> calculation? If yes, how should the error bars be calculated? Need I do 2~3
> repeats (with different random initial velocities assigned)?
> Thanks,
> Qing
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Received on Mon Jan 13 2020 - 07:00:03 PST
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