[gmx-users] loss of information trr xtc

Erik Marklund erikm at xray.bmc.uu.se
Fri Feb 9 15:01:30 CET 2007

9 feb 2007 kl. 14.51 skrev Joern Lenz:

> hi guys.
> can anyone tell me if there is a loss of information when i convert  
> a trr file
> into a less-storage-consuming xtc file ?

Yes. The online docs state: "The trajectories are written using a  
reduced precision algorithm which works in the following way: the  
coordinates (in nm) are multiplied by a scale factor, typically 1000,  
so that you have coordinates in pm. These are rounded to integer  


> can i reconevrt the xtc file into trr again and then have no loss of
> information ?
> thanks for a very short answer
> Greetings
> Joern
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Erik Marklund, PhD student
Laboratory of Molecular Biophysics,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,	75124 Uppsala, Sweden
phone:	+46 18 471 4537		fax: +46 18 511 755
erikm at xray.bmc.uu.se	http://xray.bmc.uu.se/molbiophys

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