[gmx-users] part of ligand molecule leaves protein

[Andrew Bostick]

Hi gromacs users,

I did md simulation of the protein-ligand complex.

As shown in figure, after 50 ns, part of ligand molecule leaves protein. I
remind that I resolve pbc problem at first.

https://1drv.ms/u/s!AveJH4Y30cH0tFp_XYCqkrCd7Kqq

What is the reason of this state?

Best,
Andrew