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pablo-arantes / making-it-rain

Cloud-based molecular simulations for everyone
MIT License
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An issue report in MM-PBSA method to calculate the binding free energy #58

Closed zhenwilliam closed 1 year ago

zhenwilliam commented 1 year ago

Hello, sir. I just met an issue in MM-PBSA method to calculate the binding free energy.

NameError Traceback (most recent call last) in 26 Output_name = 'FINAL_RESULTS_MMPBSA' #@param {type:"string"} 27 ---> 28 final_mmpbsa = os.path.join(workDir, Output_name) 29 30 if number_frames_analysis > 10:

NameError: name 'os' is not defined

mdpoleto commented 1 year ago

@zhenwilliam this is, by far, not enough information to understand what you are doing or if this is a notebook error or a user error. Please provide more details of what you are attempting to do.

pablo-arantes commented 1 year ago

I've fixed the code. Thank you.