[gmx-users] Significance of box vectors in GRO trajectory file.

Dawid das addiw7 at googlemail.com
Mon Jun 5 16:07:15 CEST 2017


Dear Gromacs Users,

Suppose I have a trajectory file in gro format. If I change the last line
for each
snapshot (i.e. line with box vectors values) into an arbitrary set of three
numbers,
will it have impact on further manipulations of this gro trajectory file
with trjconv?

In other words, is the line with box vector significant for a following
command:

gmx trjconv -f npt-md2-system.gro -o npt-md2-0-0.5ns.gro -s npt-md2.tpr
-ndec 6 -pbc mol -center

?
I especially worry whether it is going to be fine for -pbc mol and -center
options.
Do they read this vector at all?

Best wishes,
Dawid


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