VMD-L Mailing List
From: dimka (newyorkdimka_at_gmail.com)
Date: Tue Apr 04 2006 - 17:18:30 CDT
- Next message: Margaret Shun Cheung: "warning from psfgen: poorly guessed coordinates..."
- Previous message: Margaret Shun Cheung: "question about psfgen"
- Next in thread: John Stone: "Re: box information"
- Reply: John Stone: "Re: box information"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]
I accidentally deleted the box information file from NPT smulations, so I'm
trying to recover the box dimentions from the trajectory with the following
script....
set num_steps [molinfo top get numframes]
for {set frame 0} {$frame < $num_steps} {incr frame} {
animate goto $frame
puts "$frame [molinfo top get a] [molinfo top get b] [molinfo top get c]"
}
the simulations were NPT so each frame has a different cell dimentions, but
when I run the script it gives me the same value for a, b, and c for each
frame.
When i do this manually everything works with no problems....
>Main< (sim) 93 % animate goto 0
>Main< (sim) 94 % puts " [molinfo top get a] [molinfo top get b] [molinfo
top get c]"
48.911453 48.911453 66.878922
>Main< (sim) 95 % animate goto 1
>Main< (sim) 96 % puts "[molinfo top get a] [molinfo top get b] [molinfo top
get c]"
48.854038 48.854038 66.800415
>Main< (sim) 97 % animate goto 2
>Main< (sim) 98 % puts "[molinfo top get a] [molinfo top get b] [molinfo top
get c]"
48.772377 48.772377 66.688759
- Next message: Margaret Shun Cheung: "warning from psfgen: poorly guessed coordinates..."
- Previous message: Margaret Shun Cheung: "question about psfgen"
- Next in thread: John Stone: "Re: box information"
- Reply: John Stone: "Re: box information"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]