VMD-L Mailing List

From: Norbert Straeter (strater_at_bbz.uni-leipzig.de)
Date: Tue Oct 11 2022 - 14:05:57 CDT

Hi Christos,

"set mol ..." not "set $mol ..."

Use $ only when you want to get value stored in the variable.

Best,

Norbert

Am 11.10.2022 um 20:33 schrieb Efthymiou, Christos:
> Hello,
>
> I have run some large simulations with NAMD and the files are located
> on a mapped network drive on my Windows 10 computer. My simulation
> file is around 45 GB, so I would like to be able to use bigdcd to
> analyze the simulation. I have downloaded the script, and I am trying
> to calculate the center of mass from the example script.
>
> Here is my script:
> ---------------------------------------------------------------------------------------------------
> source C:/Users/Christos/Documents/VMD_Scripts/bigdcd.tcl
>
> proc mycenter { frame } {
>   global all
>   puts "$frame: [measure center $all weight mass]"
> }
> set $mol [mol new psf
> J:/pc/Wildtype_100ns_Test1/run/Wildtype_100ns_Test1_QwikMD.psf waitfor
> all]
> set all [atomselect $mol all]
> $all global
> bigdcd mycenter J:/pc/Wildtype_100ns_Test1/run/MD.dcd
> ------------------------------------------------------------------------------------------------------
>
> However, when I run this script, I get the following error:
>
> can't read "mol": no such variable
>
> How can I fix this error? I am providing the full path to the psf and
> dcd files that are located on my mapped network drive.
>
> Best,
> Christos
> 

-- 
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Norbert Straeter                                      fon +49 (0)341-97-31311
Univ.-Prof. Dr. rer. nat.
Center for Biotechnology and Biomedicine
Institute of Bioanalytical Chemistry
Faculty of Chemistry and Mineralogy
Leipzig University
Deutscher Platz 5
04103 Leipzig, Germanystrater_at_bbz.uni-leipzig.de
  
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