Dear all,

I performed a simulation of a membrane-transporter and ligand for 50ns.

During the simulation, and as I expected, the ligand comes out of the transporter protein and does not come back. However, after the removal of PBC, the ligand jumps to the other side of the membrane which is not possible at all. With careful visualizing of the system using VMD, I am convinced it is a PBC problem in the mol stage. I put the commands I used for PBC removal and I also attached the movies from the clustering and mol stages.

I would appreciate any help.

gmx trjconv -s step7_production.tpr -n index.ndx -pbc whole -f small.xtc -o whole.xtc

gmx trjconv -s step7_production.tpr -n index.ndx -pbc nojump -f whole.xtc -o nojump.xtc

gmx trjconv -s step7_production.tpr -n index.ndx -pbc cluster -f nojump.xtc -o cluster.xtc

gmx trjconv -s step7_production.tpr -n index.ndx -pbc mol -f cluster.pdb -o mol.pdb -ur compact

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