Melting Point

Goal

To determine the thermodynamic melting temperature ($T_m$) of a bulk material by equilibrating a solid-liquid interface in an NVE ensemble.

Instructions

1. Background Research:
   • Search for the approximate melting point ($T_m$) and boiling/evaporation point ($T_{vap}$) of the material.
   • Choose a melting temperature $T_{melt}$ where $T_m < T_{melt} \ll T_{vap}$.
   • MD Parameters: Refer to the mat-md-monitors skill for best practices on timesteps and monitors. In general, use a 2.0 fs timestep for systems without Hydrogen.