VMD-L Mailing List

From: Jorgen Simonsen (jorgen589_at_gmail.com)
Date: Wed May 18 2011 - 07:04:26 CDT

Hi all

I have organized my output in different directories and would like to
use some packages within vmd to analyse the output - I have naively
put my script together like this,mrun

#!/bin/bash
vmd -dispdev text new_myfile.psf new_model.pdb -e tet.scr
vmd -dispdev text new_myfile.psf new_model.pdb -e tet2.scr
vmd -dispdev text new_myfile.psf new_model.pdb -e tet3.scr

the tet.scr contain the following

for { set i 1 } { $i $\leq$ $nf } { incr i } {
$sel frame $i
$sel move [measure fit $sel $frame0]
puts $outfile "[measure rmsd $sel $frame0]"

quit

where 2 and 3 are modifications. If I do manually go to a directory and

source mrun.sh

it works fine but if I loop thorugh it - it opens and immediately
quits the application.

Thanks,