[gmx-users] box curiosity

[Xavier Periole]

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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