How can i parameterize arsenic force field?

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1

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.

2

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