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Sorry for not being more specific.

The output that clx posted and the corresponding script were exactly what I needed — thank you very much.

The column spacings are indeed important but easy...

Hi again. Sorry for all the questions — I've tried to do all this myself but I'm just not good enough yet, and the help I've received so far from bartus11 has been absolutely invaluable. Hopefully...

awk 'NR==FNR{a[$0]=1;next}a[FNR]==1{gsub ("H","Na+")}1' test testsds.pdb



^ works flawlessly, thank you.

I have a bunch of file numbers in the file 'test':

I'm trying the above command to change all the instances of "H" to "Na+" in the file testsds.pdb at the line numbers indicated in the file...

Thank you, that actually worked flawlessly. I think I can understand what's going on, as well.

Much appreciated.

I have a file full of coordinates of the form:

37.68899917602539 58.07500076293945 57.79100036621094

The numbers don't always have the same number of decimal points. I need to reduce the...

The output is blank.

I'm testing it by running:

grep 'MAM' test.pdb | awk '{print substr($0,25,2)}' | sort | uniq | tr '\n' ' ' | read var1 var2 var3; echo $var3
I'm using grep beforehand as...

It's all just a bit too finicky. I'm managing; it's only temporary anyway as I'm not in the US for more than another month or so.

This doesn't appear to work.

Haha thanks yeah that's pretty much what I've been doing.

I need to assign each individual number to an individual variable, though.

Thank you, that extracts the numbers I need from the file with a 'grep' command at the beginning.

How would I go about assigning them to variables sequentially?

Hi, the title isn't very descriptive but it'll be easier to explain what I need if I write out the coordinates from which I need to extract certain information:

ATOM 2521 C MAM X 61 ...

Would there be a way to use that in xbindkeys so that I could remap to a particular key? Aliasing won't work and I tried using a function.

Hi, I've got a bit of a ridiculous problem and wasn't sure where to post it.

I need to use the vertical bar for piping in Bash but, as per the title, am using a UK layout on a US (physical)...

Many thanks!

Hi,

I have the following SGE submission (HPC calculation) script, which is just a Bash script:


#!/bin/bash -l

#$ -S /bin/bash
#$ -l h_rt=1:00:0
#$ -l mem=4G
#$ -N XXX
#$ -pe qlc 24
#$...

Yes you guessed correctly - I feel like I've learnt a lot about how to explain specific problems specifically through all these mistakes! :o

Thanks so much guys - you've really helped out a PhD...

Both of the methods you guys have suggested work perfectly and I'm really thankful to you both.

But er ... I've realised that what I actually need is to determine the largest negative among ALL...

I apologise for the confusion: I treated the four rows independently.

What I want to do is take the largest negative numbers of columns 6-8, make them positive, and add that positive number to...

Thank you very much indeed for the quick responses. Corona the code you have suggested is clearly almost exactly what I need, but some of the output coordinates seem to be slightly off. My desired...

Hello all,

I'm new to the forums and hope to be able to contribute something useful in the future; however I must admit that what has prompted me to join is the fact that currently I need help...