I am a chemistry student and just started working on Computational Chemistry. I am a new user of perl and just strated learning it. I want to complete the following code. This is what I have done till now.

 #!/usr/bin/perl
# Write a single output file with
# Bond_length Delocalization_range EDR
# from each calculation here
use strict;

my $ELowSoFar = 0.0; # The lowest energy found so far
my $FileLowSoFar = ''; # The file containing the lowest energy so far
foreach my $files (<*log>){ # Loop over all of the files
        my $E=`grep "SCF Done" $files|awk "{print \\\$5}"`; chomp($E);
+# Find the energy in this file
        # Check if the energy in this file is LOWER than the lowest en
+ergy so far
        # If it is, then it is the NEW lowest energy so far
        # and the file containing is the new FileLowSoFar
        print "File $files has energy $E and the lowest energy so far 
+is $ELowSoFar\n";
}
print "The lowest total energy was $ELowSoFar\n";
print "This was in file $FileLowSoFar\n";

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In reply to Re^2: Making commond for large number of files by acrobat118
in thread Making commond for large number of files by acrobat118

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