[gmx-developers] box center with triclinic coords

Vishal Vaidyanathan vvishal at stanford.edu
Tue Feb 8 00:40:24 CET 2005


Hi,
   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.

Thanks!
Vishal




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