I need a quantitative criterion, something other than structural and visual qualitative features of melting in the molecular dynamics simulations.
To add to Inna Ermilova 's answer, for a first-order phase transition like melting, the heat capacity should diverge at the melting point. Therefore, just calculate the heat capacity as a function of temperature – the melting point will be the temperature at which the heat capacity is maximized.
Hi Mahsa!
Check physical properties of materials, such as diffusion, deuterium order parameters etc. Read about physical characteristics of various materials, then think how to extract them from trajectories.
To add to Inna Ermilova 's answer, for a first-order phase transition like melting, the heat capacity should diverge at the melting point. Therefore, just calculate the heat capacity as a function of temperature – the melting point will be the temperature at which the heat capacity is maximized.
many thanks for your great answers Inna Ermilova , Robert Wexler and Norbert Lümmen . What is your opinion about the radial distribution function?
Hi Mahsa! Well, from the form of RDF you can probably say if it is , for example, typical for a certain phase of material, but still you mention the melting point which the phase transition. For that you would need to do a lot of other analysis. It can be series of calculations at different temperatures which could say when you have that melting point from physical properties of materials.
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