[gmx-users] Fluctuation properties
Pelin S Bulutoglu
pbulutog at purdue.edu
Fri Sep 28 23:17:24 CEST 2018
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
--
Gromacs Users mailing list
* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users
mailing list