Hello,
I intend to simulate MoS2 nanotube, I would so much appreciate it if you could kindly guide me how to achieve MoS.sw file.
Hello,
I intend to simulate MoS2 nanotube, I would so much appreciate it if you
could kindly guide me how to achieve MoS.sw file.
step 1) search the published literature about which kind of potentials
have been used for simulation of such systems, and look up the
corresponding original publications with the parameters
step 2) study the existing potential files in the LAMMPS distribution
(and their comments) and compare to the corresponding original
publications (should be listed in the file)
step 3) choose your preferred parameter set and convert them to the
units and conventions used as needed and write your own potential file
step 4) do test simulations to confirm that your potential file
reproduces the results from the reference publication
axel.