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Re: [ESPResSo] pbc wrap

From: Tristan Bereau
Subject: Re: [ESPResSo] pbc wrap
Date: Wed, 9 Jun 2010 08:18:49 -0400


Olaf, The vmd_plg.tcl is included in Espresso/scripts. You only need to source 
the file in your ~/.vmdrc file.

I was able to reproduce the error message:
missing operand at address@hidden
in expression "....282137802222821e-8 + address@hidden + *0.0"
The reason why the error message only appears when vmd_plg.tcl is sourced is 
because it redefines certain VMD vector functions: vecdot and vecnorm. 
Commenting out these two functions in vmd_plg.tcl avoids the error message. 
This, however, might affect the correct behavior of certain vmd_plg.tcl 
functions, such as matrix operations... 


On Jun 9, 2010, at 2:30 , Olaf Lenz wrote:

> Hash: SHA1
> Hi!
> On 06/09/2010 12:56 AM, Salvador Herrera Velarde wrote:
>> However, although the command "pbc unwrap" works fine,  I still have the
>> problem with pbc wrap (both versions).
> I still cannot reproduce the problem. I cannot use your vmd_animation
> script, as I do not have vmd_plg.tcl, but when I do the following:
> from a shell:
>> vmd *.pdb
> and then use the following vmd commands:
>> pbc set "35.0 35.0 35.0" -all
>> pbc wrap -all
>> pbc unwrap
> ...everything works fine.
> What version of the pbctools are you using? Did you modify anything? Or
> does the vmd_plg.tcl-file modify anything?
> Olaf
> - -- 
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