VMD-L Mailing List

From: fan li (fanliqmul_at_gmail.com)
Date: Thu Aug 16 2018 - 08:05:38 CDT

Hi Malik

I did that following this post
http://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/6191.html .

I want to select atoms in specific region for each frame. As the position
selected condition changes over each frame, I can not put it outside the
loop. But each atomselection will create a selection which will result in
memory leakage. So I followed the post, I remove the "=" signal as there is
a syntax error with the "=".

Ashar Malik <asharjm_at_gmail.com> 于2018年8月16日周四 下午12:50写道：

> I didn't know that one could play with variable names like that in TCL. !!
> Perhaps you could explain the motivation behind appending $i to $sel_water
> ??
>
>
>
> On Thu, Aug 16, 2018 at 7:18 PM fan li <fanliqmul_at_gmail.com> wrote:
>
>> Hi everyone
>> I am trying to select atoms with specific region of SOL of each frame and
>> change the selected atom's resname. I list part of my code below.
>>
>> ############################################
>> set zmin 30.3
>>
>> set nf [molinfo top get numframes]
>> for {set i 0} {$i < [expr (3-1)]} {incr i} {
>>
>> set sel_water($i) [atomselect top "resname SOL and z<$zmin"]
>> $sel_water($i) frame $i
>>
>> #reset the resname of the selected water
>> $sel_water($i) set resname den
>>
>> $sel_water($i) writegro "water_interest$i.gro"
>>
>> }
>>
>>
>>
>> ########################################
>> This "set sel_water($i) [atomselect top "resname SOL and z<$zmin"]"
>> selection is not working properly as the outcome is not the region I
>> specified.
>>
>> Then I removed the "z<$zmin" and changed it to "set sel_water($i)
>> [atomselect top "resname SOL"]", it woks fine as the entire water is
>> selected.
>>
>> So could someone tell me why the selection is not working with the
>> position selected condition is not working?
>>
>> As position selected condition changes over each frame in the actual
>> code, so I can not put the selection outside the loop?
>>
>> Fan
>>
>
>
> --
> Best,
> /A
>