[gmx-users] g_traj -ox -com slight inconsistency

Chris Neale chris.neale at utoronto.ca
Mon May 2 18:11:57 CEST 2011

Dear Users:

I have noticed an inconsistency with g_traj -ox -com output when using 
-f a.gro and either -s a.gro or -s a.tpr where a.tpr was constructed 
from a.gro.

There does not appear to be any difference when not using the -com flag.

The difference is on the order of <=0.008 nm so I suppose that it could 
be related to rounding and order of operations or precision.

The same results exist for at least 4.0.5 and 4.5.3.


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