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Hello!
I am currently using gRINN software to conduct energy scoring analysis on my simulation data. I input three files from the simulation into gRINN: TOP, TPR, and XTC. I had modified each of the files to remove the water and ions, just leaving the proteins, as is recommended by gRINN. Both the Filtering and Calculation processes worked. In the terminal it is now saving info to various files. However, it has spent over a day now saving to one file called energies.pickle, which I believe is some sort of dictionary. I would greatly appreciate any assistance with speeding up the process or helping me understand why it is taking such a long time.
Thank you in advance!