[gmx-developers] box center with triclinic coords
hessb at mpip-mainz.mpg.de
Tue Feb 8 10:52:36 CET 2005
Vishal Vaidyanathan wrote:
> Quick question - is the box center always given by (boxx + boxy +
>boxz)/2 where boxx, boxy and boxz are the rows of the box matrix? I just
>need to be able to compute the distance of a particle from the box center
>during the nonbonded force calculations and was wondering if I'm missing
>something about the way PBC (or location of origin) is handled in gromacs.
The center of the box is irrelevant in mdrun.
For nonbonded force calculations the particles are placed on a grid and
around take PBC into account (see the manual).
For reasons of efficiency, before the nonbonded calculations the charge
are placed with their centers of mass inside a brick with:
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