Question about SD and SEM

[Fernando Zanchi]

In the Delta G results table, the SD is always equal to the SEM. It appears there is a replication error.

Best regards

[mariosergi...@gmail.com]

Can you attach the example?

[Fernando Zanchi]

Dear

Thank you for your attention.

Attached is an image taken from "gmx_MMPBSA_ana"

This happens in all analyses.

Best regards

[mariosergi...@gmail.com]

Your reasoning is correct. There is a bug. This is because we calculate the SD and SEM directly using Pandas tools instead of considering propagation

We need to fix this. Thanks for reporting it. You can create an issue to follow up
I don't have time to work on this at the moment, so any PR is welcome.

In future releases, we're considering major changes to this API to enhance data processing efficiency, improve the responsiveness and speed of the GUI, and optimize data storage.