error with opening gmx_MMPBSA_ana

[Divpreet kaur]

Hi! My mmpbsa calculation has completed but i have encountered several errors in opening gmx_MMPBSA_ana as below. I request you to please help me resolve the same.

I would be really grateful

Regards

Divpreet

[Divpreet kaur]

Also I have an additional doubt that whenever I am generating a new input mmpbsa.in file for any calculation, my default inp value is been taken as inp=1. Can you explain what does that mean as earlier whenever I have calculated mmpbsa, usually the default inp value was inp=2. 

Regards 

Divpreet 

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[Mario Sergio Valdes]

Please, show the output of conda list. Probably the error is related to the PyQt version

[Mario Sergio Valdes]

Yes. We changed the default value because inp=2 is optimized for protein and DNA and requires the Tan, Yang & Luo radii set. In several cases (protein-ligand complexes), this caused to get positive energy values. You can check discussions about it in the group and Github.

[Divpreet kaur]

Okay! Thankyou for the clarification. 

Regards 

Divpreet