Dear BIOVIA Drug Discovery and Development Community,

I am currently experiencing some issues when trying to start the dynamics using the Dynamic (Production) tool in CHARMM.

I checked the charmm.log file generated during the calculation and confirmed that the total charge of my system is correct. However, I am still encountering an error when launching the production run.

What I find puzzling is that all previous steps—minimization, heating, and equilibration—completed successfully without any issues. Based on this, I would have expected any major problem to appear earlier, for example during the heating stage. Is it possible that there are other factors that could cause an error specifically at the production stage?
For reference, I am attaching the charmm.log file as well as the input files used for the simulation
I would greatly appreciate any suggestions or insights you might have regarding this issue.

Thank you very much for your support, and I look forward to your feedback.

Best regards,
Alessandro Semeraro . Press Enter to type after or press Shift + Enter to type before the widget