Dear Gromacs-users,
I've a question regarding the gmx energy functionality. I want to
perform a block averaging with a prescribed number of data points in
each block.
The manual section of this command says
"Note that in most cases the energy files contains averages over all MD
steps, or over many more points than the number of frames in energy file."
which is in accordance with the information given for the
nstenergy-parameter
"Note that the exact sums and fluctuations over all MD steps modulo
nstcalcenergy are stored in the energy file, so g_energy can report
exact energy averages and fluctuations also when nstenergy>1"
I'm aware that I can give the number of blocks for the gmx energy
evaluation with -nbmin respectively -nbmax, though I'm uncertain about
the number of data points gmx energy actually uses for the block
averaging. Say, I've performed 1e6 steps with nstenergy = 1000 and I
want 5000 points per block - do I need 200 blocks in total?
Thanks,
Andreas
--
M. Sc. Andreas Mecklenfeld
Stipendiat
Technische Universität Braunschweig
Institut für Thermodynamik
Hans-Sommer-Straße 5
38106 Braunschweig
Deutschland / Germany
Tel: +49 (0)531 391-2634
Fax: +49 (0)531 391-7814
http://www.ift-bs.de
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