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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 |
Hi,
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...
Best,
Tristan
On Jun 9, 2010, at 2:30 , Olaf Lenz wrote:
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>
> 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
>
> - --
> A: Because it messes up the order in which people normally read text.
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