Hi Chris, That was indeed what happened with the first version. The '$q' bails out at the last line without editing. Of course it's also easy to write a python script doing it, combined with find -exec.
Cheers, Tsjerk On Jul 5, 2010 11:57 PM, "Chris Neale" <[email protected]> wrote: Shay: that's a better idea than I had, thanks. Tsjerk: that's likely as fast as its ever going to get. this is great. I was initially worried that it would mangle the last line of the .gro in a triclinic box definition, but it seems to be ok. Thanks all, Chris. -- original message -- What about: find . -name "*.gro" -exec sed -i -e '$q' -e '3,$s/^\(.\{44\}.\).*$/\1/' {} \; Assuming using a format %8.3f for coordinates and a single frame in the .gro file. Otherwise things will get more complicated. Cheers, Tsjerk On Sun, Jul 4, 2010 at 12:45 AM, <shayamra at post.tau.ac.il < http://lists.gromacs.org/mailman/listinfo/gmx-users>> wrote: > / How about: > />/ 1. editconf -f file1.gro -o file1.pdb />/ 2. editconf -f file1.pdb -o file1_no_vel.gro />/ :-) />/ PDB contains just coordinates of atoms, so when you convert pdb to gro />/ again, you won't have the velocities. />/ />/ Regards, />/ -Shay />/ />/ />/ Quoting chris.neale at utoronto.ca < http://lists.gromacs.org/mailman/listinfo/gmx-users>: />/ />>/ If you have a directory full of .gro files that contain velocities, and if />>/ you don't need those velocities, then you're taking up too much space on />>/ your drive. />>/ />>/ It's too bad, but trjconv -novel -f in.gro -o out.gro will still write the />>/ velocities to out.gro. />>/ />>/ Here's a small script to strip the velocities out of a directory of .gro />>/ files. If anybody has a better idea of how to do this, then please post ;) />>/ />>/ #!/bin/bash />>/ for i in $(ls *.gro); do />>/ echo 0|trjconv -f $i -o a.xtc -novel -s $i; />>/ echo 0|trjconv -f a.xtc -novel -s $i -o a.gro; />>/ mv a.gro $i; />>/ rm a.xtc; />>/ done />>/ />>/ -- />>/ gmx-users mailing list gmx-users at gromacs.org < http://lists.gromacs.org/mailman/listinfo/gmx-users> />>/ http://lists.gromacs.org/mailman/listinfo/gmx-users />>/ Please search the archive at http://www.gromacs.org/search before posting! />>/ Please don't post (un)subscribe requests to the list. Use thewww interface />>/ or send it to gmx-users-request at gromacs.org. < http://lists.gromacs.org/mailman/listinfo/gmx-users> />>/ Can't post? Read http://www.gromacs.org/mailing_lists/users.php />>/ / -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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