[gmx-users] getting rid of PBC, completely

[Tsjerk Wassenaar]

Hi Chandan,

> fr.box[XX][XX], fr.box[YY][YY] and fr.box[ZZ][ZZ] gives me the values
> but fr.box[XX][YY], fr.box[XX][ZZ] prints 0. Which seems to me that the
> origin of the box is at (0,0,0). Then,  fr.box[XX][XX] is the maximum
> X-coordinate, fr.box[YY][YY] is the maximum Y-coordinate,fr.box[ZZ][ZZ] is
> the maximum Z-coordinate. Am I correct?

That's correct if the box is rectangular. If it's triclinic, the
furthest point has (xx+yx+zx,yy+zy,zz), where xx stands for
fr.box[XX][XX].

Cheers,

Tsjerk


-- 
Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
* Groningen Institute for Biomolecular Research and Biotechnology
* Zernike Institute for Advanced Materials
University of Groningen
The Netherlands