GROMACS version: 2021.4
GROMACS modification: No
Hi,
I can’t correct the PBC of my system after the MD simulation. My system includes a monomer protein, POPC membrane bilayer, and ligand.
It was relatively stable and didn’t show any other problems in VMD.
Based on Terminology — GROMACS 2022.3 documentation.
My commands:
gmx trjconv -f step7.gro -s step7.tpr -o step7whole.xtc -n indexPL.ndx -pbc whole -b 110000 -e 210000
System(0)
I didn’t use the cluster command.
gmx trjconv -f step7whole.xtc -s step72.tpr -o step7noPBC.xtc -n indexPL.ndx -pbc nojump
System(0)
gmx trjconv -f step7noPBC.xtc -s step72.tpr -o final2.xtc -n indexPL.ndx -pbc mol -center
Protein and ligand as the center, write output into System (0)
I also read this topic Correcting Periodicity in GMX. But it didn’t help.
The commands reduced my PBC, but I still see them in the final file frames.
I appreciate any kinda help. Thanks!