[gmx-users] Error bar for umbrella sampling?

[shakira shukoor]

Error bar will be directly given from gmx wham by bootstrap method.

On Tue, Jan 14, 2020 at 8:13 AM Qing Lv <lvqingjiejie at 163.com> wrote:

> Thank you Alexander and Quyen. I will try these tools.
>
>
> Qing
>
>
>
>
>
> At 2020-01-14 01:01:31, "Александр Лашков" <alashkov83 at gmail.com> wrote:
> >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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-- 
*Best Regards*

Shakkira E
PhD student INSPIRE Scholar
Department of Chemistry
sdmdlab.xyz
IIT Patna
Bihta
Patna 801106