[gmx-developers] Hexagonal prism

[Anton Feenstra]

David wrote:

> On Sat, 2004-02-14 at 00:04, Simon Wang wrote:
> 
>>Hi, all:
>>
>>I am trying to build a hexagonal prism box via the definition of a triclinic 
>>box in GROMACS 3.0.5:
>>editconf -f conf.gro -o out.gro -bt tric -box 5 5 3 -angles 90 90 120 -c
>>
>>Then I genbox the box with SPC waters. After " trjconv -pbc whole -ur 
>>compact" to convert to the viewable format, I checked the size the triclinic 
>>box. However, the edge of the hexagonal prism is not 5 as I defined at the 
>>begining. I was wondering if it is a unresolved bug.
>>
> 
> maybe. upgrade to 3.2, here I get a box of:
>    5.00000   4.33013   3.00000   0.00000   0.00000  -2.50000   0.00000 
                ^^^^^^^

That is not 5!


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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