Small Program with variables


 
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# 1  
Old 05-19-2009
Small Program with variables

Hello Geniuses of the unix world. please help, stupid chemist. I have the following script that I need to create a file. Doesnt make sense unless i explain this way: I need to create a file called summary.in I would like all these lines to be inserted however in the command line I would like the words in red to be variabls. So I can run a program from the command line, put in my variables and the summary.in file is created. Thank you all.

ArNa
B1LYP/6-311++G(3df,2pd) scan
Na
Ar
/u/ac/dkirkpa3/sumcalc/
ArNa_B1LYPcp
Na_B1LYP
Ar_B1LYP

progcros.in
progcros.out
gram_char.in
ArNa-B1LYP-CP-en-ko
0.5
/u/ac/dkirkpa3/summary/data2.txt
100 4.0 400.0
1.0 1.0 1.96
/u/ac/dkirkpa3/summary/summary.csv
# 2  
Old 05-19-2009
You can use grep and redirect the output to your file.

Regards
 
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