dear lammps-user
I want to simulate a system containing C H N Zn , what kind of potential should I use? Or,can I use the cff95 potential in lammps? why can’t I find the cff95 potential in lammps?
dear lammps-user
I want to simulate a system containing C H N Zn , what kind of potential
should I use?
parameters for models in classical MD simulations do not depend on
elements alone (this applies when you are doing quantum mechanics), but
rather have to be selected for specific compounds.
thus to find suitable potentials and parameters, you need to search the
published literature for parameter sets that apply to the specific compound
and thermodynamic state you have in mind.
Or,can I use the cff95 potential in lammps? why can't I find the cff95
potential in lammps?
LAMMPS provides functional forms, but only a selected number of potential
files with parameters. the process is you look at the definition of the
functional forms a force field requires, compare them with what LAMMPS
provides and if all requirements are satisfied, you need to define an input
(= data) file with the properly assigned atom types and provide the
corresponding potential parameters. for some of these steps, you may use
tools bundled with LAMMPS or external tools.
axel.