Can we design metal organic frameworks, layered double hydroxide using LAMMPS? How?

I want to synthesize a metal organic framework or such materials, and I want to ask if I put two to three chemicals in the simulation and allow it to incubate under certain temperature/pressure/catalyst, will the reaction proceed?

Will I be able to see if the reaction is happening or not? Will I be able to see the synthesis of metal organic framework in in silico mode?

  • 2
    $\begingroup$ You may need to narrow your scope. I fear that the simulation of synthesis may be way too slow to investigate and will require the formation of bonds which may be difficult by my understanding of LAMMPS (which to be fair is nearly nothing). $\endgroup$ Oct 20, 2020 at 15:01


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