Hi. I have a quick question about potentials and system size for simulating a (short - 20-30 base pairs) DNA fragment on a Au nanoparticle. Assuming that the Au nanoparticle is approximated by a Au slab, is it realistic to expect LAMMPS to be able to give reasonable answers? I am coming from an ab-initio background and I have not used LAMMPS before. I am asking for a colleague that I would potentially assist with such a project. Thanks for an insight you may give in advance.
This is not so much a question about LAMMPS than about the potentials and models involved in the same manner as a question about the differences between HF, MP2, and DFT are not tied to a specific quantum chemistry software.
Thus you need to look up which models/potentials would be suitable and what kind of accuracy those would provide and decide whether that is suitable for the purpose. This primarily would mean to survey the published literature. Any further discussion would then be best done with people that have done research on such systems rather than asking in a forum about “technical” issues of using a specific classical MD software.