[gmx-users] editconf and g_rmsdist
tsjerkw at gmail.com
Fri Sep 18 13:20:51 CEST 2009
> Why I am seeing this difference? Is it due to round-off’s after the
> transformation to center the molecule in the box? Or am I using g_rmsdist
It's a bit weird indeed. You might be right that it's due to round-off
errors. You can try to copy the original gro file and replace the last
line with " 4.00000 4.00000 4.00000" to set the box manually.
That should rule out whether it's the box, which I can hardly imagine.
The other test is to add a shift, but you'd want to make sure that
rounding could get an issue then...
Hope it helps,
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
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