[gmx-users] octahedral box

T.A.Wassenaar T.A.Wassenaar at rug.nl
Wed Jun 22 13:51:44 CEST 2005

Hi Phuong,

In gromacs the trunc. octahedron is represented as its 
corresponding triclinic box. Standard methods for 
calculating the minimal distance can be used (there's no 
special method for different boxes). Try g_mindist



On Wed, 22 Jun 2005 11:36:27 +0200 (MEST)
  Nguyen Hoang Phuong <phuong at theochem.uni-frankfurt.de> 
> Dear All,
> I used the octahedral box for simulations. In the data 
>analysis I have to
> calculate the distance between an atom of solute and 
>atoms of water. Does
> anyone know a reference (or code) to deal with the 
>minimum image
> convention for this kind of box?
> Thanks in advance,
> Phuong
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