How to calculate glass transition temprature?

User discussions
1

Dear all,

I would like to calculate the glass transition temperature of a polymer in Gromacs. What is the best way to calculate it? I know there is no direct way. However, I have no idea how to calculate it.

Thanks a lot

2

This is no a GROMACS question, but a general MD simulation question.

I would say this is practically impossible to do with MD simulations, unless the polymer is extremely short.

3

Hi dear Hess,

That’s right. There is no direct tool to calculate Tg. However, I used an annealing process (increasing temperature up to e.g., 1000 K then decreasing step by step back to ambient temperature). Tg will be calculated by plotting volume as a function of T. Moreover, as you said we have to use short chains.

Best

4

Dear Mj.Rezayani,

Is it possible to do this simulation for deep eutectic solvents?