[gmx-users] Error bar for umbrella sampling?

Quyen V. Vu vuqv.phys at gmail.com
Mon Jan 13 17:51:47 CET 2020


Hi there,
The statistical errors can be estimated by g_wham.
Check this article: Hub, J. S., De Groot, B. L., & Van Der Spoel, D.
(2010). G-whams-a free Weighted Histogram Analysis implementation including
robust error and autocorrelation estimates. *Journal of Chemical Theory and
Computation*, *6*(12), 3713–3720. https://doi.org/10.1021/ct100494z



On Mon, Jan 13, 2020 at 3:35 PM Qing Lv <lvqingjiejie at 163.com> 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 velocites assigned)?
>
>
> Thanks,
> Qing
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