On 11/29/17 4:35 AM, ma...@exactas.unlpam.edu.ar wrote:
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..."
(http://manual.gromacs.org/programs/gmx-analyze.html)
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?
The description refers to multiple data sets in a single file, separated
by &, as is produced by several GROMACS programs.
@set1
x1 y1
x2 y2
...
&
@set2
x1 y1
x2 y2
...
You cannot pass multiple files to gmx analyze via -f, and certainly not
with &.
-Justin
(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
--
==================================================
Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalem...@vt.edu | (540) 231-3129
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html
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