From: "merc mertens" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] g_energy sum
Date: Mon, 30 Apr 2007 10:00:11 +0200
hello,
you are right but "summing" over 1 term was done only fo
"Berk Hess" <[EMAIL PROTECTED]>
An: gmx-users@gromacs.org
Betreff: Re: [gmx-users] g_energy sum
> Hi,
>
> Well there is something special, in the sense that the sum is over
> just one term, so summing does not make much sense.
> But also in that case it should w
users
Subject: Re: [gmx-users] g_energy sum
Date: Fri, 27 Apr 2007 13:41:11 +0200
Hi,
If you haven't done anything special such as concatenating or cutting the
energy file in parts after the simulation, I'd say it looks like a bug.
Please create an entry at bugzilla.gromacs.org , uplo
4000.00 -1129.730713
i think that the ener.edr only should contain only those steps
listed in the xvg.
cheers,
merc
Original-Nachricht
Datum: Fri, 27 Apr 2007 13:04:04 +0200
Von: Erik Lindahl <[EMAIL PROTECTED]>
An: Discussion list for GROMACS users
Betreff: Re: [gmx
r.edr only should contain only those steps listed in the
xvg.
cheers,
merc
Original-Nachricht
Datum: Fri, 27 Apr 2007 13:04:04 +0200
Von: Erik Lindahl <[EMAIL PROTECTED]>
An: Discussion list for GROMACS users
Betreff: Re: [gmx-users] g_energy sum
> Oops,
>
> S
Oops,
Sometimes it helps to read the mail. Mea culpa - forget my previous
answer, this is something else.
It could simply be a bug in g_energy; which version are you using,
and what do you get if you remove "-b 2000" (i.e. include all steps)?
Cheers,
Erik
On Apr 27, 2007, at 12:24 PM, m
Hi,
On Apr 27, 2007, at 12:24 PM, merc mertens wrote:
the average energies from the log and the xvg do not match. does
anybody know what is wrong here?
thank you in advance,
Nothing wrong. The statistics reported to stdout by g_energy is based
on values from _all_ steps in the simulatio
hello,
when i calculate energies with
g_energy -f (ener.edr) -b 2000 -sum -o (energy.xvg)
e.g. i get this average in the log:
Statistics over 101 steps [ 2000. thru 4000. ps ], 1 data sets
Energy Average RMSD Fluct. Drift Tot-Drift
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