[gmx-users] Conversion

[Anton Feenstra]

Jordi Camps wrote:
> Hello,
> 
> 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?

Try '-ur rect'.


-- 
Groetjes,

Anton

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|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 59 87608 - Fax: +31 20 59 87610           |
|             | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/         |
|             | "If You See Me Getting High, Knock Me Down" (RHCP)    |
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