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

Dallas Warren dallas.warren at vcp.monash.edu.au
Mon Nov 17 01:38:01 CET 2003

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?

John Stone:
>The main thing we lack is a means of determining the _origin_ of the
>unit cell.  Any suggestions on how to guess the origin of the unit cell on
>file formats that don't provide it to us?  Several of them only give us
>a/b/c/alpha/beta/gamma per-timestep, but nothing more.  If we can get the
>origin of the unit cell, then it would be very simple to add the code to
>draw the unit cell for ya.


Catch ya,

Dr. Dallas Warren
Research Fellow
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9083
When the only tool you own is a hammer, every problem begins to resemble a nail.

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