Hi,
This was a new issue in 4.0, 3.3 was fine.
Berk
> Date: Wed, 18 Feb 2009 13:26:39 -0500
> From: chris.ne...@utoronto.ca
> To: gmx-users@gromacs.org
> Subject: [gmx-users] anomalous free energy dgdl.xvg values every nstlist
> steps while using a twin-range cutoff
&
release notes) to the download page.
Berk
Date: Tue, 17 Feb 2009 17:50:17 -0500
From: chris.neale at utoronto.ca
To: gmx-users at gromacs.org
Subject: [gmx-users] anomalous free energy dgdl.xvg values every
nstlist steps while using a twin-range cutoff Hello,
I believe that the free-energy code
ris.ne...@utoronto.ca
> To: gmx-users@gromacs.org
> Subject: [gmx-users] anomalous free energy dgdl.xvg values every nstlist
> steps while using a twin-range cutoff
>
> Hello,
>
> I believe that the free-energy code dgdl contribution from the
> twin-range cutoff is b
Hello,
I believe that the free-energy code dgdl contribution from the
twin-range cutoff is being calculated incorrectly in gromacs 4.0.3 (and
probably other versions as well).
Specifically, I notice that the dgdl values spike at nstlist intervals.
This can be seen directly from my dgdl.xvg a
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