[gmx-users] Error bar for umbrella sampling?

[Qing Lv]

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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