[gmx-users] Error bar for umbrella sampling?

[Александр Лашков]

In pymbar package error estimate directly. Example usage this package for
umbrella sampling can be  found on github page for this package
Alexander

пн, 13 янв. 2020 г., 17:35 Qing Lv <lvqingjiejie at 163.com>:

> 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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