From: "pim lists" <[EMAIL PROTECTED]>
Reply-To: [EMAIL PROTECTED],Discussion list for GROMACS users
<[email protected]>
To: [email protected]
Subject: [gmx-users] Re: g_energy average --- bug?
Date: Thu, 2 Mar 2006 13:59:48 +0100
From: pim lists <[EMAIL PROTECTED]>
Date: Mar 2, 2006 12:17 PM
Subject: Re: g_energy average --- bug?
To: [email protected]
Date: Thu, 2 Mar 2006 10:49:38 +0100
> From: "Fernando Mattio" < [EMAIL PROTECTED]>
> Subject: [gmx-users] g_energy average --- bug?
>
However, the average that I got from g_energy was 264,694 K. I really
can
> not understand why this difference, it should be some value between 261
K
> and 263,5K. Is it a bug from g_energy? Should I trust in this average
even
>
> knowing that the temperature accordind to the temperature file didn´t
> reached this value?? I wait for kind informations.
As far as I know g_energy averages and rmsd values that are given in stdout
are always a bit off. You should only use those for rough information. It
gets even worse when you have separate ener.edr files that you look at in a
row.
You still can get correct data though: to get those, perform g_analyze over
the resulting energy.xvg file. In any case g_analyze will give you more
options to analyze the data ( e.g. test for error estimates etc). The
Wrong!
This issue has come up many times on the mailing list.
Data for exact averages using every MD time step are stored in
the energy file. The average given by g_energy is therefore
always more accurate than that obtained by averaging the values
in the output xvg file (unless you used nstenergy=1).
Berk.
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
