[gmx-users] weird nst*out problem
Bert de Groot
bgroot at gwdg.de
Wed Jan 8 17:06:51 CET 2003
"K.A. Feenstra" wrote:
> Bert de Groot wrote:
> > Hi all,
> > we have noticed the weird problem that when the simulation time gets large
> > compared to nstxout, nstxtcout, or any of the other nst*out parameters,
> > then the output frequency in the .xtc, or .trr file becomes inaccurate.
> I would think that not the output frequency is inaccurate, but the
> calculation that gmxcheck makes. gmxcheck subtracts frame times
> in single precision, which is about 6-7 digits. That will go wrong
> with times like 300000.312.
> Output frequencies, as mdrun determines, are done using step number,
> which should be absolutely reliable, since that is all integer work.
but, in that case, the times in the trajectory should be ok, right?
However, this is not the case (output from a tool that simply reads
the times from a .xtc file, which is btw also what tools like g_rms
etc report as times in the .xvg files for example):
which should have been:
Dr. Bert de Groot
Max Planck Institute for Biophysical Chemistry
Theoretical molecular biophysics group
Am Fassberg 11
37077 Goettingen, Germany
tel: +49-551-2011306, fax: +49-551-2011089
email: bgroot at gwdg.de
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