[gmx-users] MD simulation of metalloprotein

[Biplab Ghosh]

Dear All,

I am a beginner in MD and started with Gromacs. I would like to simulate
the dynamics of a homo-dimeric
protein containing  2 Mn atoms at the active site. I would appreciate any
sorts of help in this regards, e.g.,
please share your experience and/or relevant source in the web/published
literature.

Which force-filed would be appropriate? How can I take care of the metal
ions?


*With regards,--BG*