Entropy calculation

Member Site Forums Rosetta 3 Rosetta 3 – General Entropy calculation

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    • #706


        I would like to know if Rosetta DDG can be used to calculate the entropy as well the enthalpy of various mutations.

        Thank you in advance,

      • #4683

          Er…not really? Rosetta as a general rule makes no distinctions between enthalpy and entropy, but we have a feeling it mostly considers the former. Explicitly considering enthalpy computationally would require modeling the other states in the ensemble, yes? Too expensive…

          You should contact the author of that module directly for their impressions for a question as specific as this one. (Try the first author).

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