[gmx-users] Fluctuation properties
David van der Spoel
spoel at xray.bmc.uu.se
Fri Sep 28 22:37:44 CEST 2018
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).
> 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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