VMD-L Mailing List
From: preeda (preeda_at_hlab.iis.u-tokyo.ac.jp)
Date: Mon Apr 23 2007 - 12:07:59 CDT
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Dear John and other VMD users,
Thank you for your advice about using trace function to retrieve force
data.
I wrote a tcl file name "saveforce.tcl" to use trace function by calling
vmd_frame, now force data can be printed out continuously during
simulation runs but I can not save these force data into a file. Output
file is created but nothing inside; it seems like a problem about
opening and closing file channelId.
Here is my code "saveforce.tcl"
set pullatoms "index 1"
set sel [atomselect top "$pullatoms"]
set outfilename [open output.dat w]
proc trace {} {
global vmd_frame
trace variable vmd_frame w IMD::tracetimestep
}
proc IMD::tracetimestep {args} {
global cen sel outfilename
set force [$sel get {ufx ufy ufz}]
puts "force = $force"
# output
puts $outfilename "$force"
close $outfilename
}
Do you know what I did wrong? Any advice will be greatly appreciated.
Best Regards,
Preeda
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