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Basically and briefly, Normalisation = transforming a data set to conform to a normal distribution. Converting to a frequency is NEVER a normalised transformation Standardisation = ensuring each point of the data set is comparable to the others, either directly or relatively depending on the calculation The information you have received is incorrect, ...


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Answer from @user1271772, converted from comment: Try on this site: https://mattermodeling.stackexchange.com/questions/tagged/gromacs. There's an entire GROMACS tag there. Answer from @vishal-kumar-sahu, converted from comment: Try running/resuming using -cpi the simulation again, I got NaN error and rerun kept continued.


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