[gmx-users] Origin in trajectory files (xtc/trr)
feenstra at chem.vu.nl
Tue Nov 18 09:14:03 CET 2003
David van der Spoel wrote:
> On Mon, 2003-11-17 at 01:33, Dallas Warren wrote:
>>Have asked for the addition to VMD of the unit cell drawn on coordinate and
>>trajectory files. Since I don't know the file formats that well can anyone
>>here provide an answer to John's question?
> In gromacs it's at 0,0,0
> I think in most codes it is at either 0,0,0 or
> the center of the box.
Since a unitcell implies either a periodic box (PBC) or a (periodic)
crystal, does it matter at all where the origin lies? In other words,
what is your definition of origin?
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| _ _ ___,| K. Anton Feenstra |
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