Ice melting simulation

Hi Everyone,
I want to do an ice melting simulation in lammps. Since I am new to this field, It will be beneficial if I get some initial directions. How can I find out the melting point from the simulation?
I really appreciate any help you can provide.

Kavya C S

The best way to get a competent answer to such questions is to search the published literature and discuss with your adviser/supervisor/tutor rather than ask in a “technical support” forum for a simulation software. We usually focus on “how to make feature/command X work?” and similar questions, while you are asking not a technical question but a methodology question.

That said, I would suggest you search for coexistence simulations (those are simulations where half the system is liquid and half is solid and then you monitor the local structure and run at different temperatures until you find the value where neither side is growing or shrinking). Methods applicable to macroscopic systems are usually not applicable because of large hysteresis effects and the lack of nucleation. There have been discussions on that subject in the past (all LAMMPS mailing list and forum discussions going back to 2005 are archived and searchable here).

Please also note that such simulations are an “advanced topic”, so it is not a good idea to start with it right away. It would be advisable to first do simulations of bulk liquid water and ice first and reproduce published results (there are numerous publications with studies on water) before doing more advanced simulations.

Thank You.