[gmx-users] Conversion

Jordi Camps jcamps at lsi.upc.edu
Fri May 27 19:57:44 CEST 2005


When I use trjconv -f -o -ur compact and I feed the program a file with an
octahedric box but with the brick shaped representation used by mdrun, I get
an octahedrical representation.
How could I do the inverse trip? Given the octahedrical representation,
generate que brick shaped one?
Is there any command I'm missing or I just do the transform myself? In the
last case, which would be the formula used by Gromacs to do te transform?

One question more. When I generate an octahedric box with editconf, I get
the following angles for the vectors: 70.53, 109.47 and 70.53. In the
docmentation, it seems that all must be around 71 degrees. What is happening
with the second value (109.47)?

Thank you for your help and yout patience with me,


Jordi Camps Puchades

Instituto Nacional de Bioinformatica (INB) Nodo Computacional GNHC-2
c/. Jordi Girona 1-3 
Modul C6-E201                     Tel. : 934 011 650
E-08034 Barcelona                 Fax  : 934 017 014
Catalunya (Spain)                 e-mail: jcamps at lsi.upc.edu 

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