[gmx-users] Average data files with gmx analyze

mario at exactas.unlpam.edu.ar mario at exactas.unlpam.edu.ar
Wed Nov 29 14:31:24 CET 2017

Dear GROMACS developers:
The gmx tutorial tells me that in order to average data from columns of
several similar files XVG, I must use gmx analize
"gmx analyze reads an ASCII file and analyzes data sets. ... Multiple sets
can also be read when they are separated by & (option -n); in this case
only one y-value is read from each line..."

But the indication does not seem clear.

I try to average data from den1.xvg, den2.xvg etc files

I already tried, among other things, this sequence of indications and it
does not work:
gmx analyze -f den1.xvg & den2.xvg -n 2 -av

Could you tell me what I'm doing wrong?

(I add the answer in terminal (summarized)):

GROMACS:      gmx analyze, VERSION 5.1.2
Executable:   /usr/bin/gmx
Data prefix:  /usr
Command line:
  gmx analyze -f den1.xvg

Read 1 sets of 5001 points, dt = 2

                                      std. dev.    relative deviation of
                       standard       ---------   cumulants from those of
set      average       deviation      sqrt(n-1)   a Gaussian distribition
                                                      cum. 3   cum. 4
SS1   1.683733e+01   1.830422e-01   2.588608e-03       0.047   -0.045

gcq#433: "If you want to save your child from polio, you can pray or you
can inoculate... choose science." (Carl Sagan)

den2.xvg: no se encontró la orden
[1]+  Hecho                   gmx analyze -f den1.xvg

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