Hello,
I am beginner in LAMMPS and i need a script for melting point (method Solid-liquid ) to check our potentiel if is correct or not
i will start to simulate a quartz as first sample
Thank you
Hello,
I am beginner in LAMMPS and i need a script for melting point (method
there are plenty discussions on the topic of determining a melting point from MD simulations in the mailing list archives. since melting is an activated process the naiive method or heating/cooling cycles will not work, as you will have a significant hysteresis. instead, you have to set up a two phase liquid/solid coexistence system and monitor the size of the two phases. at the temperature, where neither phase is growing, you are at the melting point. logically, this is an advanced simulation topic, and thus not recommended for a beginner and it is not possible to provide a simple sample script.
Solid-liquid ) to check our potentiel if is correct or not
i will start to simulate a quartz as first sample
i would recommend to start with a simple single element system and potential, where there are published results, so you can see, if you are apply the methodology correctly.
axel.