I am using NAMD package for Molecular Dynamics study. I want to perform MD simulation for metal clusters. So please give me suggestions for calculating force fields for metal clusters...
I do not have any expertise in CHARMM or similar software, however, based on my experience, for small metal clusters any classical MD methods will not yield accurate results. Since the inter-atomic interactions in small metal clusters are much complex and common force field methods cannot describe that. I think you'll need Ab initio MD, I'll suggest to use relevant Ab Inition MD software to which you have access to. Some examples of such :