Hi there,

Got a customer request recently for a script to automate the calculations required for prediction of glass transition temperature.

This is something that I started working on quite a long time ago but never got around to finishing so this gave me a good reason.

Anyway, please find attached a script that performs the following calculations:

• Reads in a trajectory as output from Amorphous Cell and splits it into individual structures
• Optionally performs an equilibration cycle on each frame
• Runs NPT MD calculations at different temperatures and equilibrates the density
• Writes the average density and energy into a study table
• Optionally runs an extra NVT MD calculation and calculates the torsion change
• Averages the values from each run and updates the study table

The data in the study table can then be used to estimate the glass transition temperature. The script does not automate the line fitting that is required to do this.

Hope you have fun with this.

Cheers

Stephen