[gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation

[Amit Jaiswal]

Hello Everyone,

Would you please let me know what should we do when the zinc ion gets displaced during simulation of a Protein-Zn-Ligand complex? What are the possible options one can perform under such conditions? If possible, please mention the steps needed to be performed briefly as i am new to GROMACS. Your suggestions will help me a lot and thanks in advance.

With kind regards,
Amit