Hey :) With domain decomposition the particles are saved with the coordinates corresponding to the position in the rectangular brick with sides equal to the diagonal elements of your unit cell. With particle decomposition the positions are taken for which holds that the first atom of the molecule the particle is part of is in that box.
Cheers, Tsjerk On Apr 19, 2011 4:43 PM, "Justin A. Lemkul" <jalem...@vt.edu> wrote: Nilesh Dhumal wrote: > > Hello Justin, > > THanks for your reply. > > Suppose any atom that leaves... Presumably. Look in the code, but I suspect this is indeed the case and the reason why trjconv -pbc nojump and other such operations are useful. -Justin > Nilesh > > On Wed, April 13, 2011 9:26 pm, Justin A. Lemkul wrote: > >> Nilesh Dhumal wrote: >> ...
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