[gmx-users] Regarding MD simulations involving metal ion (Mn)

[dhaval patel]

Dear All,

I need to simulation of protein-ligand with coordinated metal ion bound to
ligand. The metal ion is Mn+2, Advise me whether its correct to use
CHARMM36 and OPLSS force field for parameterization? What things should
taken care while simulating such cases where we have metals with unpaired
electrons?   Any help is  highly appreciated.



Sincerely yours,
​Dhaval​