Dear BIovia Discovery Studio Community,

I am writing to kindly ask for your help regarding an issue I encountered when restarting a molecular dynamics simulation in Discovery Studio.

Due to an unexpected power outage, I had to stop a running dynamics simulation that was launched using Dynamics (Production). Following the official Discovery Studio tutorial, I attempted to restart the simulation from the point where it was interrupted.

In particular, I followed these steps:

1. To continue the dynamics simulation from where it was stopped, I opened the input molecule and selected Dynamics (Production) from the Run Simulations tool panel.

2. I set exactly the same parameter values used in the original simulation and specified the Restart File as the .rst file located in the Intermediate folder from the previous job. I then clicked Run to restart the simulation.

The dynamics simulation does start correctly; however, after a few minutes, it stops with an error indicating that the dynamics terminated abnormally.

I would like to understand:

• what could be the reason for this abnormal termination when restarting the dynamics, and

• how this issue can be properly resolved.

I am attaching the charmm.log file generated by the failed job for reference.

Additionally, I have a more general and separate question:
Is it possible to extend a molecular dynamics simulation that has already finished successfully, in order to continue it for a longer simulation time?

Thank you very much for your time and support.

Best regards,
Alessandro