[gmx-users] Zinc-coordinated protein simulation

[Linda]

Dear gmx user,

    I just searched gmx mailing list about the zinc-coordinated enzyme simulation, it seems that most people encouter the problem that the zinc goes away from coordinated residue (Cys/His) in enzyme. I saw some people tried to solve this problem with two methods: 1. cationic dummy atom method. 2. bonded zinc with His or Cys. I wonder someone has succeeded? If so, would you please share your experience? Thanks.

Cheers,

Linda