Hello,

I am currently using the Calculate Glass Transition Temperature protocol in Materials Studio Collection.

However, as shown in the attached image, the ± error range in the calculated results appears to be abnormally large.

Has anyone experienced a similar issue? If so, I would appreciate any advice on what factors or settings I should check to obtain more reliable results.

For my calculation, I prepared three independently pre-crosslinked amorphous structures as separate XSD files and added all three files as sources for the calculation.

I also have a question regarding the input structures: Is it acceptable to use multiple independent XSD files as the source, rather than an XTD trajectory file? Or is an XTD trajectory recommended for this protocol?

The temperature range was set from 823 K to 23 K.

In addition, I noticed a significant difference between the Tg values obtained from Dilatometric Analysis and Linear Regression Analysis. How should such a large discrepancy between these two analysis methods be interpreted? Could this difference indicate insufficient equilibration, large structural variation among the samples, or issues with the temperature range or fitting?

I would greatly appreciate any suggestions regarding the unusually large uncertainty and the discrepancy between the two Tg analysis methods.

Thank you in advance for your help.