Glass Transition Temperature
Description
This function calculates the glass transition temperature from an MD simulation with a temperature ramp. It does not require any input but must have as a parent an MD calculation with an appropriate temperature ramp. A temperature ramp that is too small can lead to incorrect results.
For this reason, the glass transition temperature is calculated in two ways:
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As the center of the hyperbolic function obtained by fitting the Density vs. Temperature data from the simulation.
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As the intersection point of the tangents at low and high temperatures of the same hyperbolic fit described in 1.
Both values are returned as output. It is the user’s responsibility to ensure that the two values are consistent. If they are not, the temperature ramp used may be insufficient to accurately estimate the glass transition temperature.