Hi,
Currently I am doing a research of QM/MM simulation on the binding interaction between arsenic-tripeptide complexes. However, arsenic force field has not been parameterize yet. Can I parameterize a force field using LAMMPS?
Thank You.
Hi,
Currently I am doing a research of QM/MM simulation on the binding interaction between arsenic-tripeptide complexes. However, arsenic force field has not been parameterize yet. Can I parameterize a force field using LAMMPS?
Thank You.
FF parameters are inputs to LAMMPS. You can
use LAMMPS (or any MD code) to run a simulation
with a set of params and compare to DFT, expt to
see if the match is good or bad.
Steve