GROMACS version: 2020.1
GROMACS modification: No
I’m running a protein-ligand simulation.
There’s no error when i did NVT/NPT equilibration, and when i’m running a 20ns MD simulations its also complete. But when i did the dump command and analyze the protein-ligand interactions, the ligand didn’t went to the active site of the protein. There’s no problem when docking the ligand, but when the MD simulation the ligand didn’t match.
Any solution or reference with this problem ?
Thank you in advance!