[gmx-users] Molecule Jumps

darrellk at ece.ubc.ca darrellk at ece.ubc.ca
Sun May 17 10:39:49 CEST 2009

Hi All,
I have an array of molecules above a grapehene sheet in my simulation.
However, when I look at my trajectory file (.trr) in VMD the array of
molecules is split into 4 sections with each section located at what
looks to be the corners of the simulation box. And the graphene sheet
does not stay stationary as it should, but rather jumps from corner to
corner. I tried to resolve this problem by running the following command:

trjconv -f traj.trr -o trajout.trr -center -pbc nojump

However, this did not resolve the problem. Is there something else I need
to do to resolve this problem?

Much thanks in advance.


More information about the gromacs.org_gmx-users mailing list