[gmx-users] box curiosity

[Ken Rotondi]

Xavier,

Mea Culpa! This is what happens when you're working on 4 different 
projects and 3 different simulation projects... This was indeed built 
as a dodecahedron.

Thanks,

Ken

On Aug 4, 2005, at 12:22 PM, Xavier Periole wrote:

> Ken Rotondi wrote:
>
>> Hi all,
>>
>> I'm running an NVT simulation with a box-size of 75Å cubed (-box 7.5 
>> 7.5 7.5) I've done a gmxdump on my output files (.trr & .xtc). I was 
>> surprised to find this in the output:
>>
>>
>> box (3x3):
>> box[ 0]={ 7.50000e+00, 0.00000e+00, 0.00000e+00}
>> box[ 1]={ 0.00000e+00, 7.50000e+00, 0.00000e+00}
>> box[ 2]={ 3.75000e+00, 3.75000e+00, 5.30330e+00}
>
>
> Looks like the definition of a dodecahedron definition !!! Sure it is a
> cube ?
>
> XAvier
>
> -- 
> ----------------------------------
> Xavier Periole - Ph.D.
>
> Dept. of Biophysical Chemistry / MD Group   Univ. of Groningen
> Nijenborgh 4
> 9747 AG Groningen
> The Netherlands
> Tel: +31-503634329
> Fax: +31-503634800
> email: x.periole at rug.nl
> web-page: http://md.chem.rug.nl/~periole
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