[gmx-users] Origin in trajectory files (xtc/trr)

Anton Feenstra 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?


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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