[gmx-users] saving coordinates
tsjerkw at gmail.com
Tue Apr 19 17:05:40 CEST 2011
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.
On Apr 19, 2011 4:43 PM, "Justin A. Lemkul" <jalemkul at 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.
> Nilesh > > On Wed, April 13, 2011 9:26 pm, Justin A. Lemkul wrote: > >>
Nilesh Dhumal wrote: >> ...
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