VMD-L Mailing List

From: Christopher Hartshorn (cmhartshorn_at_wsu.edu)
Date: Thu Mar 12 2009 - 03:40:50 CDT

Hello all. I must apologize up front for my lack of knowledge of the
TCL scripting interface. But with that said, I can not for the life
of me figure out why my script is not working. The script:

set l [atomselect top "resname DMPC" frame 0]
set minmax [measure minmax $l]
set num_steps [molinfo top get numframes]
set outfile [open minmaxDMPC.txt w]
for {set frame 0} {$frame < $num_steps} {incr frame} {puts $outfile
"[expr {$frame+1}] [lindex $minmax $frame]"}
close $outfile

In this script, I am trying to spit out the minmax dimensions of a
given selection (the bilayer, in this case) of my simulation for each
frame of the trajectory and then have it written to a text file
(minmaxDMPC.txt). But all I get, no matter what combination I try, is
a text file with 1-->700 in the first column (there are 700 frames)
and the minmax for the first frame ONLY in the second column (e.g. one
set of 6 values in the 1st row of the 2nd column only). I know this
is a common question on this listserv, but even after looking at
example scripts and the questions/answers of the listserv I am still
just not getting it, I guess.

Thank you up front for any help.

Best,

Chris
WSU