I'm working in molecular dynamics with transition metal clusters. The aim is find the melting point, so, it's necessary scale the velocities to increment temperature.

I know that I should use instantaneous temperature derived from the equipartition theorem but my question is about how to increment the temperature scaling the velocities.

Any advice to code the increment of temperature and make a caloric curve (Energy.vs. Temperature)?


There are well establish theories and techiques on how to control the temperature within the atomistic simulation framework. They are generally called thermostats or temperature coupling. There are many methods such as the Berendsen scheme, the Andersen thermostat, the extended ensemble Nosé-Hoover scheme. All established molecular dynamics codes included many temperature (and pressure) coupling schemes. If you are creating your own MD code, then you need to read some of books on this field, which of course include this kind of information.

  • $\begingroup$ My thermostat is ready but now I need de caloric curve (Energy.vs. Temperature), do you have any idea how to make it? $\endgroup$ – Gretch Brown May 12 '19 at 0:07

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