[gmx-users] Fwd: Centering a molecule

spss4 at iacs.res.in spss4 at iacs.res.in
Mon Jun 4 13:16:41 CEST 2018

Hi all
I want to center my molecule into a rectangular box after final mdrun by
GROMACS. I am using the following command:
gmx trjconv -f  traj.trr -s md.tpr -center -pbc  mol -b 100 -e 120 -o 
But output  shown is still out of the box. This command works for cubic
box. Is there anything different flag for rectangular box? My box size is
5 5 7.

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