Dear Community
 I am writing to request assistance with an issue I am encountering when running a production molecular dynamics simulation with NAMD using BIOVIA Discovery Studio.

My system consists of a protein of many aminoacids. I perform the full workflow in Discovery Studio, including protein preparation and minimization, followed by the Standard Dynamics Cascade using implicit solvent. The entire cascade completes successfully.

However, when I attempt to start the NAMD production run using the restart files generated by the cascade, the calculation stops immediately. By checking the NAMD log file, I can see that the job fails because NAMD cannot properly load the protein structure at the beginning of the run.

I also attempted to solvate the system explicitly and rerun the entire workflow, but the problem persists: the production NAMD run always stops at the loading stage. I also attempted to run a much longer Standard Dynamics Cascade, but the problem is always the same 

Could you please help me understand the cause of this issue and how to resolve it? Any guidance or suggestions would be greatly appreciated.

Thank you very much for your support.

Kind regards