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From: Chitrak Gupta (chgupta_at_mix.wvu.edu)
Date: Mon May 16 2016 - 11:30:33 CDT
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Hi Aniruddha,
When you say "the script is not working", what does it do? Does it give an
error? If not, what is it?

Best,
Chitrak.
On Mon, May 16, 2016 at 3:52 AM, Dive, Aniruddha Mukund <
aniruddha.dive_at_wsu.edu> wrote:
> Hi,
>
>
> I want to track the molecules moving through a specific region of my
> simulation box and save the trajectory of those molecules in a .gro format.
> I am currently using a below tcl script for the same.
>
>
> set distance 5
> set nearby [atomselect top "chain G and name C1 O2 and within $distance of
> name CA"]
> set nf [molinfo top get numframes]
> set file [open "dump_dol.gro" w]
> for {set frame 0} {$frame < $nf} {incr frame 1} {
> $nearby frame $frame
> $nearby update
> puts $file [$nearby get {x y z}]
> puts $file "\n"
> }
> close $file
>
>
> But the above script is not working even though the atom selection works
> perfectly, how do I write the required output trajectory file ?
>
>
> Kindly help with this issue??
>
>
> Thanks,
>
> *Aniruddha M Dive*
>
> PhD student
>
> School of Mechanical and Materials Engg.
>
> Washington State University
>
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- In reply to: Dive, Aniruddha Mukund: "TCL script to track molecules moving within a specified region each time frame"
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