replace with this:
`grep -v '^#\|^@' rama.xvg | grep "ALA1" | awk '{print $2}' | awk -f
std.awk
On 27/10/2014 11:04, andrea wrote:
Hi,
on the fly try this using ALA1 as example (it can be any of your
residues):
`grep -v '^#\|^@' rama.xvg | grep "ALA1" | awk '{if($2 == 0) print
$2}' | awk -f std.awk
where std.awk contains:
{
x1 += $1
x2 += $1*$1
}
END {
x1 = x1/NR
x2 = x2/NR
sigma = sqrt(x2 - x1*x1)
if (NR > 1) std_err = sigma/sqrt(NR -1)
print "Number of points = " NR
print "Mean = " x1
print "Standard Deviation = " sigma
print "Standard Error = " std_err
}
hope it helps
and
On 27/10/2014 01:21, Justin Lemkul wrote:
On 10/26/14 5:14 PM, Sanku M wrote:
Hi I plan to plot the ramachandran plot of all the dihedral angles
each of which is averaged over time-frames of trajectories. But, I
find g_rama or g_chi gives the time profile of ramachandran plot.
But, if I want to plot the time-averaged Phi.Psi angles of all
residues, is there any method to do it.ThanksSanku
It's a process than can easily be written in any scripting language
you like. You have all the data points, and you want an average.
Just post-process the output file with whatever kind of script (Perl,
Python, etc) you like.
-Justin
--
-------------------------------------------------------
Andrea Spitaleri PhD
Principal Investigator AIRC
D3 - Drug Discovery & Development
Istituto Italiano di Tecnologia
Via Morego, 30 16163 Genova
cell: +39 3485188790
http://www.iit.it/en/d3-people/andrea-spitaleri.html
ORCID: http://orcid.org/0000-0003-3012-3557
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