VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue Jul 14 2015 - 10:26:04 CDT

Hi,
  There appear to be syntax errors in several places in your script.
You have "waitfor all" in several places where it doesn't belong, in
particular at the end of some atom selection commands. To debug your
script, you may want to add some calls to "puts" at various points and
that will help you determine where the error occured (after the error(s),
subsequent puts calls won't show up any more).

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Wed, Jul 08, 2015 at 12:52:47PM -0500, KK R wrote:
> Dear VMD users,
> I am trying to use bigdcd for wrapping, unwrapping and writeing dcd file
> using VMD text mode with the command:
>
> vmd -dispdev text -e Script.tcl
>
> Script.tcl is:
>
> source bigdcd.tcl
> package require pbctools
> proc nwc { frame } {
> global sel nf
> for { set i 1 } { $i < $nf } { incr 1 } {
> $sel frame $i
> $sel [pbc unwrap -first 0] waitfor all
> $sel [pbc wrap -centersel "protein" -center com -compound residue -all]
> waitfor all
> $sel [animate write dcd Wrappeddcd.dcd] waitfor all
> }
> return
> }
> mol load psf Mypsf.psf
> set sel [atomselect top all]
> set nf [molinfo top get numframes]
> bigdcd nwc Mydcd.dcd
> bigdcd_wait
> quit
>
> However, it is doing nothing. I am not able to grab loophole(s) in my tcl
> script despite going through VMD discussion forum.
>
> Any suggestion would be appreciated.
>
> Thanks in advance!
>
> kkr 

-- 
NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
http://www.ks.uiuc.edu/~johns/           Phone: 217-244-3349
http://www.ks.uiuc.edu/Research/vmd/