Got an error in desmond simulation interaction wizard won't be able to process further. give me some suggestion?

26 April 2024 0 4K Report

I was using Desmond for the MD simulation. I had done a simulation but got an error in the simulation result analysis.

When I open the simulation interaction diagram wizard and load out.cms file, SID analysis set up open and then I run. I got a pop-up msg "the job failed, please inspect the log file: desmond_md_job_1-out_None_1.log."

And this is the content of log file desmond_md_job_1-out_None_1.log

Monitoring job: desmond_md_job_1-out_None_1Traceback (most recent call last):File "/opt/schrodinger2022-4/internal/bin/analyze_simulation.py", line 1045, in main() # pragma: no coverFile "/opt/schrodinger2022-4/internal/bin/analyze_simulation.py", line 1014, in mainif _require_energy(ana_cfg) and not sim_cfg:File "/opt/schrodinger2022-4/internal/bin/analyze_simulation.py", line 760, in _require_energyfor kw in ana_cfg.Keywords:TypeError: 'Atom' object is not iterable.

Could you please give me any suggestions regarding this?

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