VMD-L Mailing List

From: Adupa Vasista (adupavasista_at_gmail.com)
Date: Tue Feb 18 2020 - 11:43:16 CST

Thanks for the help. Got it.

On Tue, Feb 18, 2020 at 11:05 PM Jérôme Hénin <jerome.henin_at_ibpc.fr> wrote:

> Hi,
>
> Tcl will not do variable substitution inside curly braces. The official
> way to construct a list is :
> $index moveby [list $x $y $z]
>
> Best,
> Jérôme
>
> On Tue, 18 Feb 2020 at 17:10, Adupa Vasista <adupavasista_at_gmail.com>
> wrote:
>
>> Dear VMD users,
>>
>> I have a system where I need to randomly distribute the molecules in the
>> simulation box with some constraints. I got the coordinates from MATLAB and
>> saved it as a dat file. Further I loaded the system and the molecules
>> separately (indexed from 1 to 100). i need to randomly place these
>> molecules according to the dat file coordinates.
>>
>> I loaded the dat file using
>>
>> set fpx [open "x.dat" r]
>> set frx [read $fpx]
>> set fpy [open "y.dat" r]
>> set fry [read $fpy]
>> set fpz [open "z.dat" r]
>> set frz [read $fpz]
>>
>> then I used foreach loop
>>
>> set k 1
>> foreach x $frx y $fry z $frz {
>> set index [atomselect $k all]
>> $index moveby {$x $y $z}
>> incr $index 1
>> }
>>
>> But I am having an error in moveby command.
>>
>> *atomselect moveby: non-numeric in vector*
>>
>> Is there any workaround for this?
>>
>> Please let me know.
>>
>> Thank you.
>>
> 

-- 
*A.VasistaM.Tech,Department Of Chemical Engineering,*
*IIT Guwahati.*