[gmx-users] octahedral box
T.A.Wassenaar at rug.nl
Wed Jun 22 13:51:44 CEST 2005
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
> convention for this kind of box?
> Thanks in advance,
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