[gmx-users] Fluctuation properties

[Pelin S Bulutoglu]

Dear Dr. Spoel,


Thank you for your reply. Do you mean calculating fluctuation properties for different pieces of the energy file and calculating std deviation? I tried that but the std deviation changes depending on the length of the blocks that I use.


Regards,

Pelin Su Bulutoglu

________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of David van der Spoel <spoel at xray.bmc.uu.se>
Sent: Friday, September 28, 2018 4:37:42 PM
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] Fluctuation properties

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.
http://www.icm.uu.se
--
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