[gmx-users] Water out of box? Negative Z-Coordinates

GtrAngus maps99 at online.de
Tue Apr 1 01:01:55 CEST 2014


OK, just in case I just want the atoms in the box and I don't care about
Molecules, this should work?

> trjconv -f traj.trr -o traconv.trr -pbc atom

Because I tried and it does SOMETHING. Some atoms are in the box now (I
guess) but still atoms are out of the box. Do I have to add some commands?
Or do I have to repeat this command several times?

-pbc mol or -pbc whole didn't do a better job at all :( The problem stays
the same here.

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