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different relaxed energy scores for one same protein structure

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different relaxed energy scores for one same protein structure
#1

Hello everyone,

 

By chance, I tried several times relax module for one same protein structure.

I got all different relaxed energy socres.

Which score is representive for this protein structure?

 

And of two similar structures mutated by 1 or 2 different positions, which structure can have the better structure?

By what criteria did you think that?

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Sun, 2023-07-16 17:54
ivareve125

If you are doing FastRelax this is normal, because it is a stochastic process. I would take the structure with the lowest energy. 

Mon, 2023-07-17 04:57
ajasja

Thank you for the response.

 

Do you know any other option to decrease the score differences for one same protein ?

What do you think of "-constant_seed" option ?

 

Mon, 2023-07-17 17:37
ivareve125