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Re: [ESPResSo] mbtools

From: Tristan Bereau
Subject: Re: [ESPResSo] mbtools
Date: Thu, 2 Apr 2009 20:12:43 -0400

Dear Martina,

I have never seen that error before. 
From looking at the code (mbtools/analysis/energy.tcl), it seems like av_components_en  gets unset during the setup_energy routine. This is supposed to be set again by accessing some specific elements of the 'raw' variable. Can you output the value of 'raw' right after it gets initialized? This means: in the 'setup_energy' routine, find the line:
  set raw [analyze energy]
and add at the next line:
  puts "raw $raw"
Now run the simulation again and check the output. Look for a line starting with 'raw.' Make sure the rest of the line contains nested lists with the word 'nonbonded' coming up 6 times (number of interaction types for 3 bead lipids). If not, then it probably means that your nonbonded interactions are turned off, in which case you should check the simplebilayer.tcl script and make sure you haven't deleted or commented out some lines which contain the word 'nb_interactions'. If you do see these nested lists... let me know!



On Apr 2, 2009, at 10:37 AM, martina pannuzzo wrote:

dear all,
when the simplebilayer script run, i have the error message: 
can't read "av_components_en": no such variable
    while executing
"foreach comp $av_components_en {
            puts -nonewline $f_tvsen " [expr $comp/(1.0*$av_en_i)]"
    (procedure "printav_energy" line 13)
    invoked from within
    ("eval" body line 1)
    invoked from within
"eval $printavcommand"
    (procedure "::mbtools::analysis::print_averages" line 14)
    invoked from within
    ("for" body line 14)
    invoked from within
"for {set k $startk } { $k <  $int_n_times } { incr k} {
    mmsg::send $this "run $k at time=[setmd time]"
can you help me?
thank you

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