[gmx-users] Fluctuation properties

[David van der Spoel]

Den 2018-09-28 kl. 21:18, skrev Pelin S Bulutoglu:
> Dear Gromacs users,
> 
> 
> How can I assess the uncertainty of the properties calculated with the -fluct_props option in gmx energy? Since these are fluctuation properties, I cannot make an error estimation such as block averaging. Any suggestion is appreciated.
> 
You will have to do it manually for now by cutting your energy file in 
pieces (well, use the -b and -e options).

> 
> Regards,
> 
> 
> Pelin Su Bulutoglu
> 
> Graduate Research Assistant
> 
> School of Chemical Engineering
> 
> Purdue University
> 


-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
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