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

[Anton Feenstra]

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 |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
|_____________|_______________________________________________________|