Differences between energy values reported in the tutorials and the ones obtained by running the code, what is normal?

[Anonymous]

Hello, I am new to using Rosetta so appologies for the very basic question

I work with Rosetta version 3.12 and I am following the tutorials: https://www.rosettacommons.org/demos/latest/Home

When I run the examples from the tutorials, the energy values I obtain are significantly different from the results of the tutorial.

The tutorials warn that ‘Note that the exact values that you obtain might be slightly different (+/- 0.5 energy units) from what’s listed above: tiny numerical precision differences from platform to platform can accumulate over the trajectory to produce noticeable (but still small) differences in the final output.’

However, in my case the differences are significantly higher : Usually around -20 to -60 energy units.

Are those differences to be expected, e.g. because I might be using a different version than the one in the tutorial or there might be differences in the compilation, etc. Or are those differences more likely to arise form a problem or error with the compilation?

Many thanks in advance for your help

Eric

[Anonymous]

It’s going to depend a bit on which tutorial you’re using, but the default energy function for Rosetta has changed since a lot of those tutorials were first written. This shouldn’t change the usage of the tutorial any, but will affect the numerical values of the energies.

I personally wouldn’t be too concerned about the shift in units, so long as there isn’t any other indications that things may be off.

[Anonymous]

It makes sense, thanks a lot for your reply!

[Author]

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