Find stable crystalline structures


I am trying to find the most stable crystalline structure at different values of interaction parameters, i.e. epsilon and sigma. I think I need to change the values of epsilon and sigma and calculate the free energy of the crystalline using available free energy calculation techniques. Am I correct? Does anyone have another idea?

This is a question about general methodology and not about LAMMPS, so it is off-topic for the LAMMPS categories.

You should be doing some literature research on what can be done to predict crystal structures. I would be surprised if MD is an effective method for that, though.

See, e.g., molecular structure - Crystal packing prediction for simple organic molecules? - Chemistry Stack Exchange for some pointers.

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